Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00233098

Structure

InChI Key LTUVVZKXVNALKM-UHFFFAOYSA-N
Smiles NC(=O)C1(CCN(Cc2ccccc2)CC1)c1ccccc1
InChI
InChI=1S/C19H22N2O/c20-18(22)19(17-9-5-2-6-10-17)11-13-21(14-12-19)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H2,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N2O1
Molecular Weight 294.17
AlogP 3.76
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 47.32
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 84176-76-1
NORMAN SUSDAT
PubChem 96423
ChemSpider 87044.0