Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70891604

Structure

InChI Key IQDUZGGMNVZTAI-UHFFFAOYSA-N
Smiles COc1ccc(CN(CCN(C)(C)=O)c2ccccn2)cc1
InChI
InChI=1S/C17H23N3O2/c1-20(2,21)13-12-19(17-6-4-5-11-18-17)14-15-7-9-16(22-3)10-8-15/h4-11H,12-14H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H23N3O2
Molecular Weight 301.18
AlogP 2.67
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 48.42
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 98982-99-1
NORMAN SUSDAT
PubChem 127200
ChemSpider 112904.0