ChEBI


 12 12  0  0  0  0  0  0  0  0  1 V2000
   21.7671  -30.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6153  -31.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6153  -32.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4635  -30.5439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3117  -31.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1599  -30.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0081  -31.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0081  -32.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8562  -33.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044  -32.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044  -31.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8562  -30.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:18177

> <NAME>
N-acetylphenylethylamine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7220; CHEBI:12581; CHEBI:21627

> <SYNONYM>
N-phenethylacetamide; N-beta-phenylethylacetamide; N-Acetylphenylethylamine; N-acetylphenethylamine; N-(2-phenylethyl)acetamide; N-(2-Phenylethyl)-acetamide

> <IUPAC_NAME>
N-(2-phenylethyl)acetamide

> <FORMULA>
C10H13NO

> <MASS>
163.21636

> <MONOISOTOPIC_MASS>
163.09971

> <CHARGE>
0

> <SMILES>
CC(=O)NCCc1ccccc1

> <INCHI>
InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)

> <INCHIKEY>
MODKMHXGCGKTLE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2208721

> <CAS_REGISTRY_NUMBER>
877-95-2

> <CHEMIDPLUS>
877-95-2

> <KEGG_COMPOUND_ACCESSION>
C06746

> <NIST_CHEMISTRY_WEBBOOK>
877-95-2

$$$$