Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 64UZ2E3PW7
EPA CompTox DTXSID50242771

Structure

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

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 972-19-0
NORMAN SUSDAT
FDA SRS 64UZ2E3PW7
PubChem 70417