2-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase ID: 164533
• Molecular Formular: C19H23ClN2O
• Molecular Mass: 330.85172
• Monoisotopic Mass: 330.14989105
• SMILES: c1cccc(c1c1ccc(cc1)Cl)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccccc1c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN2O/c20-18-7-5-16(6-8-18)19-4-2-1-3-17(19)15-22-11-9-21(10-12-22)13-14-23/h1-8,23H,9-15H2
• InChIKey: XGASXXNYJHWVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)ethanol
• Synonyms: 2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethanol

Database IDs

• PubChem SID: 162258668
• PubChem CID: 21183043

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39504242
• LogD (pH = 7.4): 2.13535
• Log P: 3.32293
• Molar Refractivity: 96.8841 cm^3
• Polarizability: 39.00686 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C378700

2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethanol is an impurity of (R)-Cetirizine (C281106).