ChEBI
  Marvin  10260716252D          

 11 11  0  0  0  0            999 V2000
    7.3215   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079   -3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079   -4.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806   -3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942   -4.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806   -4.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812   -4.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812   -3.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533   -3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352   -3.4789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <ID>
CHEBI:46958

> <NAME>
vanillylamine

> <STAR>
3

> <SYNONYM>
4-hydroxy-3-methoxybenzylamine

> <IUPAC_NAME>
4-(aminomethyl)-2-methoxyphenol

> <FORMULA>
C8H11NO2

> <MASS>
153.17848

> <MONOISOTOPIC_MASS>
153.07898

> <CHARGE>
0

> <SMILES>
COc1cc(CN)ccc1O

> <INCHI>
InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3

> <INCHIKEY>
WRPWWVNUCXQDQV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1618874

> <CAS_REGISTRY_NUMBER>
1196-92-5

> <CHEMIDPLUS>
1196-92-5

> <KEGG_COMPOUND_ACCESSION>
C16666

> <AGRICOLA_CITATION>
IND44428189; IND44785250; IND81023023

> <PUBMED_CITATION>
22921003

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