Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ECA9AXT7HX
EPA CompTox DTXSID90242770

Structure

InChI Key VRQNYTJDMMMAQU-UHFFFAOYSA-N
Smiles N#CC1(NC2=CC=CC(=C2)C)CCN(CC=3C=CC=CC3)CC1
InChI
InChI=1/C20H23N3/c1-17-6-5-9-19(14-17)22-20(16-21)10-12-23(13-11-20)15-18-7-3-2-4-8-18/h2-9,14,22H,10-13,15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23N3
Molecular Weight 305.19
AlogP 3.97
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 39.06
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 972-18-9
NORMAN SUSDAT
FDA SRS ECA9AXT7HX
PubChem 70416