Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2Z19F16UMD
EPA CompTox DTXSID1073311

Structure

InChI Key LQKYCMRSWKQVBQ-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCNc1ccccc1
InChI
InChI=1S/C18H31N/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H31N1
Molecular Weight 261.25
AlogP 6.02
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 12.03
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 3007-74-7
NORMAN SUSDAT
FDA SRS 2Z19F16UMD
PubChem 76362
ChemSpider 68839.0