Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30242193

Structure

InChI Key UUBVCUBWRBXOGL-UHFFFAOYSA-N
Smiles CCCCNC1(CCN(Cc2ccccc2)CC1)C#N
InChI
InChI=1S/C17H25N3/c1-2-3-11-19-17(15-18)9-12-20(13-10-17)14-16-7-5-4-6-8-16/h4-8,19H,2-3,9-14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H25N3
Molecular Weight 271.2
AlogP 2.93
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 39.06
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 963-08-6
NORMAN SUSDAT
PubChem 70404
ChemSpider 63583.0