Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2NFG63Z9MN
EPA CompTox DTXSID80221756

Structure

InChI Key LVKUSLBPUHAEAQ-UHFFFAOYSA-N
Smiles NC(=O)C1(CCN(Cc2ccccc2)CC1)N1CCCC1
InChI
InChI=1S/C17H25N3O/c18-16(21)17(20-10-4-5-11-20)8-12-19(13-9-17)14-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2,(H2,18,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H25N3O1
Molecular Weight 287.2
AlogP 2.65
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 50.56
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 7152-08-1
NORMAN SUSDAT
FDA SRS 2NFG63Z9MN
PubChem 81582
ChemSpider 73612.0