2-{1-[(2-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol dihydrochloride

• ChemBase ID: 54822
• Molecular Formular: C14H24Cl2N2O2
• Molecular Mass: 323.25856
• Monoisotopic Mass: 322.12148338
• SMILES: C1CN(C(CN1)CCO)Cc1ccccc1OC.Cl.Cl
• Canonical SMILES: OCCC1CNCCN1Cc1ccccc1OC.Cl.Cl
• InChI: InChI=1S/C14H22N2O2.2ClH/c1-18-14-5-3-2-4-12(14)11-16-8-7-15-10-13(16)6-9-17;;/h2-5,13,15,17H,6-11H2,1H3;2*1H
• InChIKey: GWPCYGCYVSXUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-{1-[(2-methoxyphenyl)methyl]piperazin-2-yl}ethanol dihydrochloride
• Synonyms: 2-[1-(2-Methoxybenzyl)-2-piperazinyl]ethanol dihydrochloride

Database IDs

• MDL Number: MFCD18800412
• PubChem SID: 162059585
• PubChem CID: 50938282

CALCULATED PROPERTIES

• Acid pKa: 15.921757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4811168
• LogD (pH = 7.4): -1.0375975
• Log P: 0.6506677
• Molar Refractivity: 72.6472 cm^3
• Polarizability: 28.678421 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false