Marvin  03060613522D          

  9  9  0  0  0  0            999 V2000
    0.1588   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.5042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8732    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    0.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <ID>
CHEBI:670

> <NAME>
1-phenylethylamine

> <DEFINITION>
A phenylethylamine that is ethylamine substituted by a phenyl group at position 1.

> <STAR>
3

> <SYNONYM>
alpha-Phenylethylamine; alpha-Methylbenzylamine; alpha-methylbenzenemethanamine; alpha-aminoethylbenzene; 1-Phenylethylamine; 1-phenethylamine; 1-amino-1-phenylethane

> <IUPAC_NAME>
1-phenylethanamine

> <FORMULA>
C8H11N

> <MASS>
121.17968

> <MONOISOTOPIC_MASS>
121.08915

> <CHARGE>
0

> <SMILES>
CC(N)c1ccccc1

> <INCHI>
InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3

> <INCHIKEY>
RQEUFEKYXDPUSK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
636127

> <CAS_REGISTRY_NUMBER>
618-36-0

> <GMELIN_REGISTRY_NUMBER>
26723

> <REAXYS_REGISTRY_NUMBER>
636127

> <CHEMIDPLUS>
618-36-0

> <KEGG_COMPOUND_ACCESSION>
C02455

> <WIKIPEDIA_ACCESSION>
1-Phenylethylamine

> <PUBMED_CITATION>
11197147; 22467646; 24117430

$$$$