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Record Information

Version

2.0

Creation Date

2015-09-08 17:48:47 -0600

Update Date

2015-09-08 17:48:47 -0600

Secondary Accession Numbers

ECMDB24057

Identification

Name:

2-Hydroxyphenethylamine

Description

Structure

MOL SDF PDB SMILES InChI

Synonyms:

Value	Source
2-Amino-1-phenylethanol	ChEBI
2-Hydroxy-2-phenylethylamine	ChEBI
2-Phenyl-2-hydroxyethylamine	ChEBI
alpha-(Aminomethyl)benzyl alcohol	ChEBI
beta-Hydroxy-beta-phenylethylamine	ChEBI
beta-Hydroxyphenethylamine	ChEBI
beta-Phenethanolamine	ChEBI
beta-Phenylethanolamine	ChEBI
Bisnorephedrine	ChEBI
Phenethanolamine	ChEBI
a-(Aminomethyl)benzyl alcohol	Generator
Α-(aminomethyl)benzyl alcohol	Generator
b-Hydroxy-b-phenylethylamine	Generator
Β-hydroxy-β-phenylethylamine	Generator
b-Hydroxyphenethylamine	Generator
Β-hydroxyphenethylamine	Generator
b-Phenethanolamine	Generator
Β-phenethanolamine	Generator
b-Phenylethanolamine	Generator
Β-phenylethanolamine	Generator
2-amino-1-Phenyl-1-ethanol	HMDB
2-amino-1-Phenylethanol-1	HMDB
beta-Hydroxy-beta-phenyl-ethylamine	HMDB
beta-Hydroxy-phenethylamine	HMDB
beta-Hydroxyphenylethylamine	HMDB
DL-beta-Phenyl-beta-hydroxyethylamine	HMDB
Hydroxyethylamine	HMDB
Phenylethanolamine	HMDB
beta Phenylethanolamine	MeSH, HMDB
2 Hydroxyphenethylamine	MeSH, HMDB
2 Phenylethanolamine	MeSH, HMDB
2-Phenylethanolamine	MeSH, HMDB
beta Hydroxyphenethylamine	MeSH, HMDB
2-Hydroxyphenethylamine	ChEBI

Chemical Formula:

C₈H₁₁NO

Weight:

Average: 137.179
Monoisotopic: 137.084063979

InChI Key:

ULSIYEODSMZIPX-UHFFFAOYSA-N

InChI:

InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2

CAS number:

Not Available

IUPAC Name:

2-amino-1-phenylethan-1-ol

Traditional IUPAC Name:

β phenylethanolamine

SMILES:

NCC(O)C1=CC=CC=C1

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
1,2-aminoalcohol
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic alcohol
Primary amine
Organooxygen compound
Primary aliphatic amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenylethanolamines (CHEBI:16343 )

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	21.4 g/L	ALOGPS
logP	0.31	ALOGPS
logP	0.47	ChemAxon
logS	-0.81	ALOGPS
pKa (Strongest Acidic)	14.13	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.49 m³·mol⁻¹	ChemAxon
Polarizability	15.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

SMPDB Pathways:

Not Available

KEGG Pathways:

Not Available

EcoCyc Pathways:

Not Available

Concentrations

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9300000000-3c170028e90978bc78a4	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00gi-7900000000-4e2e2029648810b69611	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-f2517cf936d9f21d158a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-51bc9ce0c5b6d016f940	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-ed3ceb3389fd7dae6eab	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-014i-0000900000-548706c8c2ce9f09a548	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00di-0900000000-c3f1f0f273348db1d32d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0udi-6900000000-bdb37afcb3284184bb38	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0fk9-2900000000-3bcb695c5b0cc370aa24	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-0900000000-86abd5e86e5c59cb0a09	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-9c580bd32266d4f02916	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-3900000000-3768160518b34fa45421	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-e243bccdf642ef6d157c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-3900000000-e0a333a28c523433bf7f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-ae56725698697f1c1902	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-bd82f79b668f12d41456	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-f801fd7106bd297ab8be	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05n0-2900000000-f0de7984aa0ca45bf458	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9300000000-2d60aec56b29f9023bce	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-3900000000-461ccf661690efd8885e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016u-8900000000-c402bd52eafa7e43b742	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-9300000000-967a3865b7420c183235	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-0900000000-7cef59c17238b64bcf36	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-0900000000-2c5c6655275c45187596	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9700000000-1cbd1ee009138bc1c30a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-a937d4b5d96c3f30b42d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9400000000-8d40a0ed200312a3740e	View in MoNA
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	View in JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	16343
HMDB ID	HMDB0001065
Pubchem Compound ID	1000
Kegg ID	C02735
ChemSpider ID	975
Wikipedia ID	Phenylethanolamine
BioCyc ID	Not Available

Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

2-Hydroxyphenethylamine (M2MDB006174)

Structure for #<Compound:0x9c807fa4>