Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41966
Common Name:	Phenylethylamine
Systematic Name:	2-phenylethan-1-amine
RefMet Name:	Phenylethylamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	121.0891 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C8H11N
InChIKey:	BHHGXPLMPWCGHP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenethylamines [C0000186]
ClassyFire direct parent:	Phenethylamines [C0000186]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(cc1)CCN
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1001
CHEBI ID:	18397
HMDB ID:	HMDB0012275
KEGG ID:	C05332
Chemspider ID:	13856352
BMRB ID:	bmse000377
MetaCyc ID:	PHENYLETHYLAMINE
NP-MRD ID(NMR):	NP0000779
Plant Metabolite Hub(Pmhub):	MS000006820
PhytoHub ID:	PHUB000780

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	126.78 Å3 molecule-1
Toplogical Polar Sufrace Area:	26.02 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	0
logP:	1.47
Molar Refractivity:	39.69
Fraction sp3 Carbons:	0.25
sp3 Carbons:	2

Human Pathway links:

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y