Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 795182TM5G
EPA CompTox DTXSID50221864

Structure

InChI Key AROAGUCPXICSGW-UHFFFAOYSA-N
Smiles CCCCNc1ccc(cc1)C(=O)OC2CCN(CC2)C
InChI
InChI=1S/C17H26N2O2/c1-3-4-11-18-15-7-5-14(6-8-15)17(20)21-16-9-12-19(2)13-10-16/h5-8,16,18H,3-4,9-13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H26N2O2
Molecular Weight 290.2
AlogP 3.15
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 41.57
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 7162-37-0
NORMAN SUSDAT
FDA SRS 795182TM5G
PubChem 23551
ChemSpider 22021.0