Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9M363FGA7J
EPA CompTox DTXSID801043211

Structure

InChI Key BDNMABJZSXTKAQ-UHFFFAOYSA-N
Smiles CCN(CC)CCCOC(=O)C1(CC2CCC1C2)c1ccccc1
InChI
InChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H31N1O2
Molecular Weight 329.24
AlogP 4.02
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 29.54
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 20448-86-6
NORMAN SUSDAT
FDA SRS 9M363FGA7J
PubChem 30160
ChemSpider 28011.0