Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10145037

Structure

InChI Key NPYMJCBIPUSGQF-UHFFFAOYSA-N
Smiles CCNC1(CCN(Cc2ccccc2)CC1)C#N
InChI
InChI=1S/C15H21N3/c1-2-17-15(13-16)8-10-18(11-9-15)12-14-6-4-3-5-7-14/h3-7,17H,2,8-12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21N3
Molecular Weight 243.17
AlogP 2.15
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 39.06
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 1024-16-4
NORMAN SUSDAT
PubChem 70558
ChemSpider 63727.0