Marvin  03060611262D          

  9  9  0  0  0  0            999 V2000
   -0.0010    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    0.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <ID>
CHEBI:18397

> <NAME>
2-phenylethylamine

> <DEFINITION>
A phenylethylamine having the phenyl substituent at the 2-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8063; CHEBI:14782; CHEBI:25965

> <SYNONYM>
Phenylethylamine; Phenethylamine; beta-Phenylethylamine; beta-phenethylamine; beta-aminoethylbenzene; benzeneethanamine; 2-Phenylethylamine

> <IUPAC_NAME>
2-phenylethanamine

> <FORMULA>
C8H11N

> <MASS>
121.17960

> <MONOISOTOPIC_MASS>
121.08915

> <CHARGE>
0

> <SMILES>
NCCc1ccccc1

> <INCHI>
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2

> <INCHIKEY>
BHHGXPLMPWCGHP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
507488

> <CAS_REGISTRY_NUMBER>
64-04-0

> <GMELIN_REGISTRY_NUMBER>
50120

> <REAXYS_REGISTRY_NUMBER>
507488

> <CHEMIDPLUS>
64-04-0

> <DRUGBANK_ACCESSION>
DB04325

> <ECMDB_ACCESSION>
ECMDB02654

> <KEGG_COMPOUND_ACCESSION>
C05332

> <KNAPSACK_ACCESSION>
C00001426

> <NIST_CHEMISTRY_WEBBOOK>
64-04-0

> <PDBECHEM_ACCESSION>
PEA

> <WIKIPEDIA_ACCESSION>
2-phenylethylamine

> <PUBMED_CITATION>
20390105; 21191624; 23225177; 23564683; 7906896

$$$$