Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4QWV355536
EPA CompTox DTXSID0048472

Structure

InChI Key AGJBLWCLQCKRJP-UHFFFAOYSA-N
Smiles CCN(CC)CCOC(=O)C(C1CCCCC1)c1ccccc1
InChI
InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H31N1O2
Molecular Weight 317.24
AlogP 4.24
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 1679-76-1
NORMAN SUSDAT
FDA SRS 4QWV355536
PubChem 3166
ChemSpider 3054.0