Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KXU2Q4VJ8T
EPA CompTox DTXSID50241805

Structure

InChI Key NVTHHBZDNKNEDB-UHFFFAOYSA-N
Smiles CNC1(CCN(Cc2ccccc2)CC1)C#N
InChI
InChI=1S/C14H19N3/c1-16-14(12-15)7-9-17(10-8-14)11-13-5-3-2-4-6-13/h2-6,16H,7-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19N3
Molecular Weight 229.16
AlogP 1.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 39.06
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 953-79-7
NORMAN SUSDAT
FDA SRS KXU2Q4VJ8T
PubChem 70378
ChemSpider 63559.0