3-{[(4-hydroxycyclohexyl)amino]methyl}phenol

• ChemBase ID: 267144
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: N(Cc1cc(O)ccc1)C1CCC(CC1)O
• Canonical SMILES: OC1CCC(CC1)NCc1cccc(c1)O
• InChI: InChI=1S/C13H19NO2/c15-12-6-4-11(5-7-12)14-9-10-2-1-3-13(16)8-10/h1-3,8,11-12,14-16H,4-7,9H2
• InChIKey: ADTGZLMPRKLBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-hydroxycyclohexyl)amino]methyl}phenol
• IUPAC Traditional name: 3-{[(4-hydroxycyclohexyl)amino]methyl}phenol
• Synonyms: 3-{[(4-hydroxycyclohexyl)amino]methyl}phenol

Database IDs

• MDL Number: MFCD11144188
• PubChem SID: 164323054
• PubChem CID: 28454543

CALCULATED PROPERTIES

• Acid pKa: 8.929575
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4979476
• LogD (pH = 7.4): -0.26362482
• Log P: 0.9606317
• Molar Refractivity: 63.9706 cm^3
• Polarizability: 25.236639 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 0.787

Product Information

• Purity: 95%