Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50210874

Structure

InChI Key RYTBNRKHWAWLPQ-UHFFFAOYSA-N
Smiles OC(=O)C1(CCN(Cc2ccccc2)CC1)c1ccccc1
InChI
InChI=1S/C19H21NO2/c21-18(22)19(17-9-5-2-6-10-17)11-13-20(14-12-19)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21N1O2
Molecular Weight 295.16
AlogP 3.31
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 40.54
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 61886-17-7
NORMAN SUSDAT
PubChem 96576
ChemSpider 87190.0