Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70889288

Structure

InChI Key YVFVTDLZSKSFCQ-UHFFFAOYSA-N
Smiles CC1C(C)(C)C2=C(c3ncncc3CC2)C1(C)C
InChI
InChI=1S/C16H22N2/c1-10-15(2,3)12-7-6-11-8-17-9-18-14(11)13(12)16(10,4)5/h8-10H,6-7H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22N2
Molecular Weight 242.18
AlogP 3.88
Hydrogen Bond Acceptor 2.0
Polar Surface Area 25.78
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 1315251-11-6
NORMAN SUSDAT
PubChem 68162365
ChemSpider 57490335.0