1-(4-methylphenoxy)-3-(piperazin-1-yl)propan-2-ol hydrochloride

• ChemBase ID: 24068
• Molecular Formular: C14H23ClN2O2
• Molecular Mass: 286.79762
• Monoisotopic Mass: 286.14480567
• SMILES: N1(CC(COc2ccc(cc2)C)O)CCNCC1.Cl
• Canonical SMILES: OC(CN1CCNCC1)COc1ccc(cc1)C.Cl
• InChI: InChI=1S/C14H22N2O2.ClH/c1-12-2-4-14(5-3-12)18-11-13(17)10-16-8-6-15-7-9-16;/h2-5,13,15,17H,6-11H2,1H3;1H
• InChIKey: CYMLESHEKLATNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenoxy)-3-(piperazin-1-yl)propan-2-ol hydrochloride
• IUPAC Traditional name: 1-(4-methylphenoxy)-3-(piperazin-1-yl)propan-2-ol hydrochloride
• Synonyms: 1-Piperazin-1-yl-3-p-tolyloxy-propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD09997630
• PubChem SID: 160987375
• PubChem CID: 46735962

CALCULATED PROPERTIES

• Acid pKa: 14.078938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9880928
• LogD (pH = 7.4): -0.6583749
• Log P: 1.1813772
• Molar Refractivity: 72.2994 cm^3
• Polarizability: 28.60426 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