2-(4-methylpiperazin-1-yl)-1-[4-(propan-2-yloxy)phenyl]ethan-1-ol

• ChemBase ID: 241847
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: N1(CC(c2ccc(OC(C)C)cc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC(c1ccc(cc1)OC(C)C)O
• InChI: InChI=1S/C16H26N2O2/c1-13(2)20-15-6-4-14(5-7-15)16(19)12-18-10-8-17(3)9-11-18/h4-7,13,16,19H,8-12H2,1-3H3
• InChIKey: JJRCHJVVHPEAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-1-[4-(propan-2-yloxy)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-(4-isopropoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanol
• Synonyms: 2-(4-methylpiperazin-1-yl)-1-[4-(propan-2-yloxy)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD19277678
• PubChem SID: 164297757
• PubChem CID: 61761623

CALCULATED PROPERTIES

• Acid pKa: 14.115674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8781774
• LogD (pH = 7.4): 0.8964054
• Log P: 1.747139
• Molar Refractivity: 82.2439 cm^3
• Polarizability: 32.363026 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.999

Product Information

• Purity: 95%