2-[1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol dihydrochloride

• ChemBase ID: 21881
• Molecular Formular: C10H24Cl2N2O
• Molecular Mass: 259.21636
• Monoisotopic Mass: 258.12656876
• SMILES: N1(CC(C)C)C(CCO)CNCC1.Cl.Cl
• Canonical SMILES: OCCC1CNCCN1CC(C)C.Cl.Cl
• InChI: InChI=1S/C10H22N2O.2ClH/c1-9(2)8-12-5-4-11-7-10(12)3-6-13;;/h9-11,13H,3-8H2,1-2H3;2*1H
• InChIKey: CUMMJBSOGRDKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[1-(2-methylpropyl)piperazin-2-yl]ethanol dihydrochloride
• Synonyms: 2-(1-Isobutyl-2-piperazinyl)-1-ethanoldihydrochloride

Database IDs

• MDL Number: MFCD08689408
• PubChem SID: 160985188
• PubChem CID: 16641274

CALCULATED PROPERTIES

• Acid pKa: 15.921775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0807335
• LogD (pH = 7.4): -2.0833354
• Log P: 0.32816908
• Molar Refractivity: 55.3156 cm^3
• Polarizability: 22.094809 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