Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0069177

Structure

InChI Key RDUONPQXZRHVKQ-UHFFFAOYSA-N
Smiles Nc1ccc(cc1)N1CCCCCC1
InChI
InChI=1S/C12H18N2/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18N2
Molecular Weight 190.15
AlogP 2.65
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 29.26
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 57356-18-0
NORMAN SUSDAT
PubChem 93643
ChemSpider 84529.0