bmse000377 Phenethylamine at BMRB

Phenethylamine

2-Amino-fenylethan [Czech]; 2-phenylethylamine; .beta.-Phenylaethylamin; Phenethylamine; Isopentanoic acid; Butyric acid, 3-methyl-; .beta.-Methylbutyric acid; Benzeneethanamine; 2-phenylethanamine; 1-Amino-2-phenylethane; Delphinic acid

Molecular Formula: C8 H11 N
Natural Isotopic Abundance Mass: 121.17964
Mono-Isotopic Molecular Masses: C12N14: 121.0891493583; C13N14: 129.1159880607; C12N15: 122.0861842515; C13N15: 130.1130229539

Phenethylamine

InCHi String:
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2

canonical and isomeric SMILES:
C1=CC=C(C=C1)CCN

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-phenylethanamine

PUBCHEM iupac TRADITIONAL NAME
2-phenylethylamine

PubChem Substance (SID):   85165171   8144848   37915247
PubChem Compound (CID):   1001
KEGG: Compound ID   C05332
CAS Registry IDs:   71750-39-5   503-74-2   156-28-5   5471-08-9   64-04-0
PDB Chemical Component   PEA
Miscellaneous Databases and IDs:   Sigma-Aldrich 241008_ALDRICH   ChEBI CHEBI:18397   HSDB 3526   ChemIDplus 000064040   ChemSpider 13886660   EINECS 200-574-4   NMRShiftDB 20032292   DTP/NCI 10811   CambridgeSoft Corporation 7773   Beilstein Handbook Reference 4-12-00-02453   ChemDB 4260836   NIST Chemistry WebBook 1237233126   MMCD cq_02975   MDL MFCD00008184

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.