2-(1-benzylpiperazin-2-yl)ethan-1-ol dihydrochloride

• ChemBase ID: 53560
• Molecular Formular: C13H22Cl2N2O
• Molecular Mass: 293.23258
• Monoisotopic Mass: 292.11091869
• SMILES: N1(Cc2ccccc2)C(CCO)CNCC1.Cl.Cl
• Canonical SMILES: OCCC1CNCCN1Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H20N2O.2ClH/c16-9-6-13-10-14-7-8-15(13)11-12-4-2-1-3-5-12;;/h1-5,13-14,16H,6-11H2;2*1H
• InChIKey: DCLIWRPPOGBDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzylpiperazin-2-yl)ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-(1-benzylpiperazin-2-yl)ethanol dihydrochloride
• Synonyms: 2-(1-Benzyl-2-piperazinyl)ethanol dihydrochloride

Database IDs

• MDL Number: MFCD17012619
• PubChem SID: 162058323
• PubChem CID: 50853313

CALCULATED PROPERTIES

• Acid pKa: 15.921757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4937272
• LogD (pH = 7.4): -1.0450456
• Log P: 0.808339
• Molar Refractivity: 66.184 cm^3
• Polarizability: 26.176823 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