[1-(methylamino)-4-phenylcyclohexyl]methanol

• ChemBase ID: 273179
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: C1(NC)(CCC(c2ccccc2)CC1)CO
• Canonical SMILES: OCC1(NC)CCC(CC1)c1ccccc1
• InChI: InChI=1S/C14H21NO/c1-15-14(11-16)9-7-13(8-10-14)12-5-3-2-4-6-12/h2-6,13,15-16H,7-11H2,1H3
• InChIKey: WNNUKLIJLQARLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(methylamino)-4-phenylcyclohexyl]methanol
• IUPAC Traditional name: [1-(methylamino)-4-phenylcyclohexyl]methanol
• Synonyms: [1-(methylamino)-4-phenylcyclohexyl]methanol

Database IDs

• MDL Number: MFCD12826684
• PubChem SID: 164329089
• PubChem CID: 51892292

CALCULATED PROPERTIES

• Acid pKa: 14.778414
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9662304
• LogD (pH = 7.4): -0.40480798
• Log P: 2.260882
• Molar Refractivity: 66.5331 cm^3
• Polarizability: 26.424015 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.438

Product Information

• Purity: 95%