Mrv0541 06131416242D          

 13 14  0  0  0  0            999 V2000
   10.1107  -25.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3963  -25.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8253  -24.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8253  -25.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1107  -24.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3963  -24.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6099  -24.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948  -25.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6099  -25.7778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6718  -23.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9267  -22.7021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7337  -22.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8648  -23.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  7  1  0  0  0  0
  4  1  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:28136

> <NAME>
N-methyltryptamine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7326; CHEBI:21774

> <SYNONYM>
N(omega)-methyltryptamine; N-monomethyltryptamine; N-Methyltryptamine; N-methyl-1H-indole-3-ethanamine; 3-(2-methylaminoethyl)indole

> <IUPAC_NAME>
2-(1H-indol-3-yl)-N-methylethanamine

> <FORMULA>
C11H14N2; C11H14N2

> <MASS>
174.24230

> <MONOISOTOPIC_MASS>
174.11570

> <CHARGE>
0

> <SMILES>
CNCCc1c[nH]c2ccccc12

> <INCHI>
InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3

> <INCHIKEY>
NCIKQJBVUNUXLW-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
134134

> <CAS_REGISTRY_NUMBER>
61-49-4

> <CHEMIDPLUS>
61-49-4

> <KEGG_COMPOUND_ACCESSION>
C06213

> <KNAPSACK_ACCESSION>
C00026521

> <NIST_CHEMISTRY_WEBBOOK>
61-49-4

$$$$