BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Phenethylamine

Graphical representations:

Phenethylamine image

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

InCHi String:

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.