1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.

Phenylbutylamines

Organic compounds

Benzenoids

Benzene and substituted derivatives

Phenylbutylamines

Calculated Property

kind Value Source
logP 2.22 ALOGPS
logS -3.2 ALOGPS
Water Solubility 1.83e-01 g/l ALOGPS
logP 3.21 ChemAxon
IUPAC Name 1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)-1H-imidazole ChemAxon
Traditional IUPAC Name 1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)imidazole ChemAxon
Molecular Weight 292.761 ChemAxon
Monoisotopic Weight 292.097855505 ChemAxon
SMILES ClC1=CC=C(CCC2(CN3C=CN=C3)OCCO2)C=C1 ChemAxon
Molecular Formula C15H17ClN2O2 ChemAxon
InChI InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2 ChemAxon
InChIKey InChIKey=NPIOYRIZNLPLDH-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 36.28 ChemAxon
Refractivity 77.76 ChemAxon
Polarizability 30.1 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) 6.75 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Heme oxygenase 1 : in Human