2-[(cyclohexylamino)methyl]phenol

• ChemBase ID: 232463
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1(CNC2CCCCC2)c(O)cccc1
• Canonical SMILES: Oc1ccccc1CNC1CCCCC1
• InChI: InChI=1S/C13H19NO/c15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h4-6,9,12,14-15H,1-3,7-8,10H2
• InChIKey: XVAKOBDEONKIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclohexylamino)methyl]phenol
• IUPAC Traditional name: 2-[(cyclohexylamino)methyl]phenol
• Synonyms: 2-Cyclohexylaminomethyl-phenol

Database IDs

• CAS Number: 62984-53-6
• MDL Number: MFCD00980606
• PubChem SID: 164288373
• PubChem CID: 408357

CALCULATED PROPERTIES

• Acid pKa: 8.103695
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.096521564
• LogD (pH = 7.4): 1.1236261
• Log P: 1.8571
• Molar Refractivity: 62.3011 cm^3
• Polarizability: 24.63854 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%