Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A640ZQ81DV
EPA CompTox DTXSID7043879

Structure

InChI Key XBTWVJKPQPQTDW-UHFFFAOYSA-N
Smiles [Cl-].CC[NH+](CC)c1ccc(N)c(C)c1
InChI
InChI=1S/C11H18N2/c1-4-13(5-2)10-6-7-11(12)9(3)8-10/h6-8H,4-5,12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18N2
Molecular Weight 178.15
AlogP 2.42
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.26
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 148-71-0
NORMAN SUSDAT
FDA SRS A640ZQ81DV
PubChem 67364
ChemSpider 60694.0