Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20145462

Structure

InChI Key AFWVUHFFBULMAW-UHFFFAOYSA-N
Smiles CC(C)NC1(CCN(Cc2ccccc2)CC1)C#N
InChI
InChI=1S/C16H23N3/c1-14(2)18-16(13-17)8-10-19(11-9-16)12-15-6-4-3-5-7-15/h3-7,14,18H,8-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H23N3
Molecular Weight 257.19
AlogP 2.54
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 39.06
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 1027-94-7
NORMAN SUSDAT
PubChem 70568
ChemSpider 63737.0