Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20210301

Structure

InChI Key QBUUEBUUMUYSIY-UHFFFAOYSA-N
Smiles COCC1(CCN(Cc2ccccc2)CC1)Nc1ccccc1
InChI
InChI=1S/C20H26N2O/c1-23-17-20(21-19-10-6-3-7-11-19)12-14-22(15-13-20)16-18-8-4-2-5-9-18/h2-11,21H,12-17H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26N2O1
Molecular Weight 310.2
AlogP 3.78
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 24.5
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 61380-02-7
NORMAN SUSDAT
PubChem 3047724
ChemSpider 2310057.0