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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:55 -0600
Update Date	2015-09-08 17:48:55 -0600
Secondary Accession Numbers	ECMDB24068
Identification
Name:	N-Methylphenylethanolamine
Description
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xa3941cd8> Close
Synonyms:	Value Source (+-)-alpha-((Methylamino)methyl)benzenemethanol ChEBI (+-)-Halostachine ChEBI alpha-[(Methylamino)methyl]-benzyl alcohol Kegg (+-)-a-((Methylamino)methyl)benzenemethanol Generator (+-)-Α-((methylamino)methyl)benzenemethanol Generator a-[(Methylamino)methyl]-benzyl alcohol Generator Α-[(methylamino)methyl]-benzyl alcohol Generator MPEOA MeSH N-Methylphenylethanolamine hydrochloride MeSH N-Methylphenylethanolamine hydrochloride, (+-)-isomer MeSH N-Methylphenylethanolamine, (+-)-isomer MeSH N-Methylphenylethanolamine, (R)-isomer MeSH 2-(methylamino)-1-Phenylethanol HMDB 2-methylamino-1-Phenylethanol HMDB alpha-((methylamino)Methyl)-DL-benzyl alcohol HMDB alpha-(Methylaminomethyl)benzyl alcohol HMDB DL-alpha-(Methylaminomethyl)benzyl alcohol HMDB Halostachine HMDB
Chemical Formula:	C9H13NO
Weight:	Average: 151.2056 Monoisotopic: 151.099714043
InChI Key:	ZCTYHONEGJTYQV-UHFFFAOYSA-N
InChI:	InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
CAS number:	Not Available
IUPAC Name:	2-(methylamino)-1-phenylethan-1-ol
Traditional IUPAC Name:	halostachine
SMILES:	CNCC(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	Benzene and substituted derivatives Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
Substituents	Aralkylamine Benzenoid Monocyclic benzene moiety Secondary alcohol 1,2-aminoalcohol Secondary amine Secondary aliphatic amine Organic oxygen compound Organopnictogen compound Hydrocarbon derivative Aromatic alcohol Organooxygen compound Alcohol Aromatic homomonocyclic compound
Molecular Framework	Aromatic homomonocyclic compounds
External Descriptors	phenylethanolamines (CHEBI:16913 ) alkaloid (CHEBI:16913 )
Physical Properties
State:	Not Available
Charge:	1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 19.1 g/L ALOGPS logP 0.73 ALOGPS logP 0.9 ChemAxon logS -0.9 ALOGPS pKa (Strongest Acidic) 14.12 ChemAxon pKa (Strongest Basic) 9.43 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 32.26 Ų ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 45.27 m³·mol⁻¹ ChemAxon Polarizability 17.26 ų 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 GC-MS GC-MS Spectrum - GC-EI-TOF (Non-derivatized) splash10-0fbl-3900000000-3679c2e020c8e555350d View in MoNA GC-MS GC-MS Spectrum - GC-EI-TOF (Non-derivatized) splash10-014i-0900000000-26f7b8d9b9810cdaec56 View in MoNA GC-MS GC-MS Spectrum - GC-EI-TOF (Non-derivatized) splash10-0fbl-3900000000-3679c2e020c8e555350d View in MoNA GC-MS GC-MS Spectrum - GC-EI-TOF (Non-derivatized) splash10-014i-0900000000-26f7b8d9b9810cdaec56 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-0006-9200000000-fa15efabc5997da6e3d2 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive splash10-0006-9310000000-f429ae967f272b568609 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0f89-0900000000-b348599f4b04bdf562c4 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0f89-0900000000-f90dd7fab94626e11828 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0zfr-7900000000-f9602e64157769f32898 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0udi-0900000000-811f3df9a97a473ef173 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0f89-2900000000-dea7a6b68785d129c556 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-056r-9500000000-1250d1db8db14b171869 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0ufr-3900000000-0f2b52640015d34b8f97 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0fb9-8900000000-e361fe87072f77e77c4d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0fbc-9600000000-cedaced89cfcbb8f5289 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-001i-3900000000-61e18a02be7d3706c2a2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0006-9100000000-89cd36302e4945d395eb View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0006-9100000000-bf697c44241fe58f470e View in MoNA 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
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 16913 HMDB ID HMDB0001387 Pubchem Compound ID 913 Kegg ID C03711 ChemSpider ID 889 Wikipedia ID Halostachine BioCyc ID Not Available