Mrv0541 01121513552D          

  6  5  0  0  0  0            999 V2000
    9.8218   -5.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381   -5.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2339   -5.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9503   -5.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6666   -5.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2339   -4.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <ID>
CHEBI:84248

> <NAME>
pentan-3-amine

> <DEFINITION>
A primary aliphatic amine that is pentane substituted by an amino group at position 3. Metabolite observed in cancer metabolism.

> <STAR>
3

> <SYNONYM>
N-(diethylmethyl)amine; diethylmethylamine; 3-pentylamine; 3-aminopentane; 1-ethylpropylamine

> <IUPAC_NAME>
pentan-3-amine

> <FORMULA>
C5H13N

> <MASS>
87.16340

> <MONOISOTOPIC_MASS>
87.10480

> <CHARGE>
0

> <SMILES>
CCC(N)CC

> <INCHI>
InChI=1S/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3

> <INCHIKEY>
PQPFFKCJENSZKL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
616-24-0

> <REAXYS_REGISTRY_NUMBER>
635658

> <CHEMIDPLUS>
616-24-0

> <PUBMED_CITATION>
25518943

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