2-(2-methylpiperazin-1-yl)-1-phenylethan-1-ol

• ChemBase ID: 271333
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(CC(c2ccccc2)O)C(CNCC1)C
• Canonical SMILES: CC1CNCCN1CC(c1ccccc1)O
• InChI: InChI=1S/C13H20N2O/c1-11-9-14-7-8-15(11)10-13(16)12-5-3-2-4-6-12/h2-6,11,13-14,16H,7-10H2,1H3
• InChIKey: OFTPWUUIHZKGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpiperazin-1-yl)-1-phenylethan-1-ol
• IUPAC Traditional name: 2-(2-methylpiperazin-1-yl)-1-phenylethanol
• Synonyms: 2-(2-methylpiperazin-1-yl)-1-phenylethan-1-ol

Database IDs

• MDL Number: MFCD16842571
• PubChem SID: 164327243
• PubChem CID: 54592593

CALCULATED PROPERTIES

• Acid pKa: 14.11094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1054387
• LogD (pH = 7.4): -0.8327293
• Log P: 1.1649543
• Molar Refractivity: 65.7374 cm^3
• Polarizability: 26.174376 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.728

Product Information

• Purity: 95%