Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XK5AD9LE3K
EPA CompTox DTXSID30242512

Structure

InChI Key MNEJRCLOVDRIAQ-UHFFFAOYSA-N
Smiles N#CC1(NC2CCCCC2)CCN(CC=3C=CC=CC3)CC1
InChI
InChI=1/C19H27N3/c20-16-19(21-18-9-5-2-6-10-18)11-13-22(14-12-19)15-17-7-3-1-4-8-17/h1,3-4,7-8,18,21H,2,5-6,9-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H27N3
Molecular Weight 297.22
AlogP 3.47
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 39.06
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 968-85-4
NORMAN SUSDAT
FDA SRS XK5AD9LE3K
PubChem 70411