Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80207818

Structure

InChI Key BAWRMFFOXIGBQM-UHFFFAOYSA-N
Smiles OCC1(CCN(Cc2ccccc2)CC1)c1ccccc1
InChI
InChI=1S/C19H23NO/c21-16-19(18-9-5-2-6-10-18)11-13-20(14-12-19)15-17-7-3-1-4-8-17/h1-10,21H,11-16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H23N1O1
Molecular Weight 281.18
AlogP 3.21
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 23.47
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 59083-36-2
NORMAN SUSDAT
PubChem 96793
ChemSpider 84528.0