Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 41AT6AHS2Z
EPA CompTox DTXSID5067895

Structure

InChI Key YHXYCIZBTSECRP-UHFFFAOYSA-N
Smiles CCC(CC)c1ccncc1
InChI
InChI=1S/C10H15N/c1-3-9(4-2)10-5-7-11-8-6-10/h5-9H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15N1
Molecular Weight 149.12
AlogP 2.99
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 12.89
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 35182-51-5
NORMAN SUSDAT
FDA SRS 41AT6AHS2Z
PubChem 101286
ChemSpider 91519.0