Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 880XXO778K
EPA CompTox DTXSID80920398

Structure

InChI Key AYYHIZJKRIKWCE-UHFFFAOYSA-N
Smiles COc1ccc(Cn2c(C)c(CCN)c3cc(O)ccc23)cc1
InChI
InChI=1S/C19H22N2O2/c1-13-17(9-10-20)18-11-15(22)5-8-19(18)21(13)12-14-3-6-16(23-2)7-4-14/h3-8,11,22H,9-10,12,20H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N2O2
Molecular Weight 310.17
AlogP 3.21
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 60.41
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 7008-15-3
NORMAN SUSDAT
FDA SRS 880XXO778K
PubChem 216254
ChemSpider 187452.0