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

• ChemBase ID: 54766
• Molecular Formular: C14H24Cl2N2O
• Molecular Mass: 307.25916
• Monoisotopic Mass: 306.12656876
• SMILES: C1CN(C(CN1)CCO)Cc1c(cccc1)C.Cl.Cl
• Canonical SMILES: OCCC1CNCCN1Cc1ccccc1C.Cl.Cl
• InChI: InChI=1S/C14H22N2O.2ClH/c1-12-4-2-3-5-13(12)11-16-8-7-15-10-14(16)6-9-17;;/h2-5,14-15,17H,6-11H2,1H3;2*1H
• InChIKey: PMJITVZBRLOOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17012617
• PubChem SID: 162059529
• PubChem CID: 50853317

CALCULATED PROPERTIES

• Acid pKa: 15.921757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0485237
• LogD (pH = 7.4): -0.61662984
• Log P: 1.3217604
• Molar Refractivity: 71.2252 cm^3
• Polarizability: 27.943138 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false