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Record Information
Version2.0
Creation Date2015-09-08 17:48:55 -0600
Update Date2015-09-08 17:48:55 -0600
Secondary Accession Numbers
  • ECMDB24068
Identification
Name:N-Methylphenylethanolamine
Description
Structure
Thumb
Synonyms:
ValueSource
(+-)-alpha-((Methylamino)methyl)benzenemethanolChEBI
(+-)-HalostachineChEBI
alpha-[(Methylamino)methyl]-benzyl alcoholKegg
(+-)-a-((Methylamino)methyl)benzenemethanolGenerator
(+-)-Α-((methylamino)methyl)benzenemethanolGenerator
a-[(Methylamino)methyl]-benzyl alcoholGenerator
Α-[(methylamino)methyl]-benzyl alcoholGenerator
MPEOAMeSH
N-Methylphenylethanolamine hydrochlorideMeSH
N-Methylphenylethanolamine hydrochloride, (+-)-isomerMeSH
N-Methylphenylethanolamine, (+-)-isomerMeSH
N-Methylphenylethanolamine, (R)-isomerMeSH
2-(methylamino)-1-PhenylethanolHMDB
2-methylamino-1-PhenylethanolHMDB
alpha-((methylamino)Methyl)-DL-benzyl alcoholHMDB
alpha-(Methylaminomethyl)benzyl alcoholHMDB
DL-alpha-(Methylaminomethyl)benzyl alcoholHMDB
HalostachineHMDB
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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:1
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility19.1 g/LALOGPS
logP0.73ALOGPS
logP0.9ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)14.12ChemAxon
pKa (Strongest Basic)9.43ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.27 m³·mol⁻¹ChemAxon
Polarizability17.26 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
SMPDB Pathways:Not Available
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0fbl-3900000000-3679c2e020c8e555350dView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-014i-0900000000-26f7b8d9b9810cdaec56View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0fbl-3900000000-3679c2e020c8e555350dView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-014i-0900000000-26f7b8d9b9810cdaec56View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-fa15efabc5997da6e3d2View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9310000000-f429ae967f272b568609View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0900000000-b348599f4b04bdf562c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0900000000-f90dd7fab94626e11828View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-7900000000-f9602e64157769f32898View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-811f3df9a97a473ef173View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-2900000000-dea7a6b68785d129c556View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9500000000-1250d1db8db14b171869View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-3900000000-0f2b52640015d34b8f97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fb9-8900000000-e361fe87072f77e77c4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fbc-9600000000-cedaced89cfcbb8f5289View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3900000000-61e18a02be7d3706c2a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-89cd36302e4945d395ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-bf697c44241fe58f470eView in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID16913
HMDB IDHMDB0001387
Pubchem Compound ID913
Kegg IDC03711
ChemSpider ID889
Wikipedia IDHalostachine
BioCyc IDNot Available