Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 99LL28NYJ2

Structure

InChI Key VPRGXNLHFBBDFS-UHFFFAOYSA-N
Smiles O=C(OC(C=1C=CC=CC1)CCN(CC)CC)C=2C=CC=CC2
InChI
InChI=1/C20H25NO2/c1-3-21(4-2)16-15-19(17-11-7-5-8-12-17)23-20(22)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25NO2
Molecular Weight 311.19
AlogP 4.32
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 29.54
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 493-76-5
NORMAN SUSDAT
FDA SRS 99LL28NYJ2
PubChem 71631