1-(3-methylphenoxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride

• ChemBase ID: 10808
• Molecular Formular: C14H24Cl2N2O2
• Molecular Mass: 323.25856
• Monoisotopic Mass: 322.12148338
• SMILES: N1(CC(COc2cc(ccc2)C)O)CCNCC1.Cl.Cl
• Canonical SMILES: OC(CN1CCNCC1)COc1cccc(c1)C.Cl.Cl
• InChI: InChI=1S/C14H22N2O2.2ClH/c1-12-3-2-4-14(9-12)18-11-13(17)10-16-7-5-15-6-8-16;;/h2-4,9,13,15,17H,5-8,10-11H2,1H3;2*1H
• InChIKey: PAADAKHBVDPYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenoxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride
• IUPAC Traditional name: 1-(3-methylphenoxy)-3-(piperazin-1-yl)propan-2-ol dihydrochloride
• Synonyms: 1-Piperazin-1-yl-3-m-tolyloxypropan-2-ol dihydrochloride

Database IDs

• MDL Number: MFCD06801213
• PubChem SID: 160974115
• PubChem CID: 13778185

CALCULATED PROPERTIES

• Acid pKa: 14.078938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9884499
• LogD (pH = 7.4): -0.6586246
• Log P: 1.1813772
• Molar Refractivity: 72.2994 cm^3
• Polarizability: 28.604925 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