Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 34282R15S8
EPA CompTox DTXSID7026233

Structure

InChI Key IIFFFBSAXDNJHX-UHFFFAOYSA-N
Smiles CC(C)CN(CC(C)C)CC(C)C
InChI
InChI=1S/C12H27N/c1-10(2)7-13(8-11(3)4)9-12(5)6/h10-12H,7-9H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H27N1
Molecular Weight 185.21
AlogP 3.26
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 3.24
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1116-40-1
NORMAN SUSDAT
FDA SRS 34282R15S8
PubChem 14222
ChemSpider 13586.0