2-(3-methylphenyl)-2-(piperazin-1-yl)ethan-1-ol

• ChemBase ID: 273907
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(C(c2cc(ccc2)C)CO)CCNCC1
• Canonical SMILES: OCC(c1cccc(c1)C)N1CCNCC1
• InChI: InChI=1S/C13H20N2O/c1-11-3-2-4-12(9-11)13(10-16)15-7-5-14-6-8-15/h2-4,9,13-14,16H,5-8,10H2,1H3
• InChIKey: KNVPXFDWGVBHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)-2-(piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-methylphenyl)-2-(piperazin-1-yl)ethanol
• Synonyms: 2-(3-methylphenyl)-2-(piperazin-1-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD12781638
• PubChem SID: 164329817
• PubChem CID: 54592967

CALCULATED PROPERTIES

• Acid pKa: 15.023342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9787719
• LogD (pH = 7.4): -0.63023585
• Log P: 1.2618006
• Molar Refractivity: 66.3598 cm^3
• Polarizability: 26.09655 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.529

Product Information

• Purity: 95%