Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70145639

Structure

InChI Key SXXNRWUIGQVITE-UHFFFAOYSA-N
Smiles CCCNC1(CCN(Cc2ccccc2)CC1)C(=O)N
InChI
InChI=1S/C16H25N3O/c1-2-10-18-16(15(17)20)8-11-19(12-9-16)13-14-6-4-3-5-7-14/h3-7,18H,2,8-13H2,1H3,(H2,17,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H25N3O1
Molecular Weight 275.2
AlogP 2.56
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 59.35
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 1031-37-4
NORMAN SUSDAT
PubChem 70574
ChemSpider 63743.0