Showing metabocard for 1-Phenylethylamine (BMDB0002017)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:50:00 UTC
Update Date2020-04-22 15:09:24 UTC
BMDB IDBMDB0002017
Secondary Accession Numbers
  • BMDB02017
Metabolite Identification
Common Name1-Phenylethylamine
Description1-Phenylethylamine, also known as a-aminoethylbenzene or a-methylbenzylamine, 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. Based on a literature review a significant number of articles have been published on 1-Phenylethylamine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-Amino-1-phenylethaneChEBI
1-PhenethylamineChEBI
alpha-AminoethylbenzeneChEBI
alpha-MethylbenzenemethanamineChEBI
alpha-MethylbenzylamineChEBI
alpha-PhenylethylamineChEBI
a-AminoethylbenzeneGenerator
Α-aminoethylbenzeneGenerator
a-MethylbenzenemethanamineGenerator
Α-methylbenzenemethanamineGenerator
a-MethylbenzylamineGenerator
Α-methylbenzylamineGenerator
a-PhenylethylamineGenerator
Α-phenylethylamineGenerator
1-Phenethylamine hydrochlorideMeSH
1-Phenethylamine hydrochloride, (+-)-isomerMeSH
1-Phenethylamine, (+-)-isomerMeSH
1-Phenethylamine, (R)-isomerMeSH
1-Phenethylamine, (S)-isomerMeSH
(1-Aminoethyl)benzeneHMDB
1-FenylethylaminHMDB
1-Phenyl-1-ethanamineHMDB
1-PhenylethanamineHMDB
a-PhenethylamineHMDB
alpha-PhenethylamineHMDB
Sumine 2079HMDB
Chemical FormulaC8H11N
Average Molecular Weight121.1796
Monoisotopic Molecular Weight121.089149357
IUPAC Name1-phenylethan-1-amine
Traditional Name(+/-)-α-methylbenzylamine
CAS Registry Number98-84-0
SMILES
CC(N)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
InChI KeyRQEUFEKYXDPUSK-UHFFFAOYSA-N
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
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility42 mg/L at 20 °CNot Available
LogP1.49MEYLAN,WM & HOWARD,PH (1995)
Predicted Properties
PropertyValueSource
logP1.36ALOGPS
logP1.52ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)9.73ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.95 m³·mol⁻¹ChemAxon
Polarizability14.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002017
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022799
KNApSAcK IDNot Available
Chemspider ID7130
KEGG Compound IDC02455
BioCyc IDNot Available
BiGG ID45591
Wikipedia Link1-Phenylethylamine
METLIN ID3246
PubChem Compound7408
PDB IDNot Available
ChEBI ID670
References
Synthesis ReferenceLee, C. C.; Spinks, J. W. T. Rearrangement in the reaction between 2-phenylethylamine-1-C14 and nitrous acid. Canadian Journal of Chemistry (1953), 31 761-7.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available