2-[(4-methylpiperazin-1-yl)methyl]phenol

• ChemBase ID: 307734
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(Cc2c(O)cccc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C12H18N2O/c1-13-6-8-14(9-7-13)10-11-4-2-3-5-12(11)15/h2-5,15H,6-10H2,1H3
• InChIKey: OBHRMGXZZMKBMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylpiperazin-1-yl)methyl]phenol
• IUPAC Traditional name: 2-[(4-methylpiperazin-1-yl)methyl]phenol
• Synonyms: 2-[(4-methylpiperazin-1-yl)methyl]phenol

Database IDs

• CAS Number: 95380-42-0
• MDL Number: MFCD00651151

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5904535
• LogD (pH = 7.4): 0.06634326
• Log P: 0.7295244
• Molar Refractivity: 62.6317 cm^3
• Polarizability: 24.315012 Å^3
• Polar Surface Area: 26.71 Å^2