Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B8414665Y7
EPA CompTox DTXSID30864576

Structure

InChI Key NDOLHPQPHFXYLK-UHFFFAOYSA-N
Smiles CCc1cccc(CC)c1C(OCCN(C)C)c2ccccn2
InChI
InChI=1S/C20H28N2O/c1-5-16-10-9-11-17(6-2)19(16)20(23-15-14-22(3)4)18-12-7-8-13-21-18/h7-13,20H,5-6,14-15H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28N2O1
Molecular Weight 312.22
AlogP 3.87
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 25.36
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 15301-88-9
NORMAN SUSDAT
FDA SRS B8414665Y7