1-[4-methyl-2-(prop-2-en-1-yl)phenoxy]-3-(piperazin-1-yl)propan-2-ol dihydrochloride

• ChemBase ID: 24206
• Molecular Formular: C17H28Cl2N2O2
• Molecular Mass: 363.32242
• Monoisotopic Mass: 362.15278351
• SMILES: c1(c(cc(cc1)C)CC=C)OCC(CN1CCNCC1)O.Cl.Cl
• Canonical SMILES: C=CCc1cc(C)ccc1OCC(CN1CCNCC1)O.Cl.Cl
• InChI: InChI=1S/C17H26N2O2.2ClH/c1-3-4-15-11-14(2)5-6-17(15)21-13-16(20)12-19-9-7-18-8-10-19;;/h3,5-6,11,16,18,20H,1,4,7-10,12-13H2,2H3;2*1H
• InChIKey: ZQYNTICNLCLXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2-(prop-2-en-1-yl)phenoxy]-3-(piperazin-1-yl)propan-2-ol dihydrochloride
• IUPAC Traditional name: 1-[4-methyl-2-(prop-2-en-1-yl)phenoxy]-3-(piperazin-1-yl)propan-2-ol dihydrochloride
• Synonyms: 1-(2-Allyl-4-methyl-phenoxy)-3-piperazin-1-yl-propan-2-ol dihydrochloride

Database IDs

• MDL Number: MFCD09997692
• PubChem SID: 160987513
• PubChem CID: 46736011

CALCULATED PROPERTIES

• Acid pKa: 14.0789175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8874398
• LogD (pH = 7.4): 0.44164738
• Log P: 2.279948
• Molar Refractivity: 86.5867 cm^3
• Polarizability: 33.894257 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false