Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80198494

Structure

InChI Key XOMUHHURHSJLDC-UHFFFAOYSA-N
Smiles CCc1cc(Cc2cc(C(C)C)c(N)c(c2)C(C)C)cc(CC)c1N
InChI
InChI=1S/C23H34N2/c1-7-18-10-16(11-19(8-2)22(18)24)9-17-12-20(14(3)4)23(25)21(13-17)15(5)6/h10-15H,7-9,24-25H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H34N2
Molecular Weight 338.27
AlogP 5.81
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 52.04
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 50467-20-4
NORMAN SUSDAT
PubChem 3016526
ChemSpider 10669362.0