4-[(cyclohexylamino)methyl]phenol

• ChemBase ID: 272574
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N(Cc1ccc(cc1)O)C1CCCCC1
• Canonical SMILES: Oc1ccc(cc1)CNC1CCCCC1
• InChI: InChI=1S/C13H19NO/c15-13-8-6-11(7-9-13)10-14-12-4-2-1-3-5-12/h6-9,12,14-15H,1-5,10H2
• InChIKey: GCSGMDJOIYTBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyclohexylamino)methyl]phenol
• IUPAC Traditional name: 4-[(cyclohexylamino)methyl]phenol
• Synonyms: 4-[(cyclohexylamino)methyl]phenol

Database IDs

• MDL Number: MFCD03721695
• PubChem SID: 164328484
• PubChem CID: 407434

CALCULATED PROPERTIES

• Acid pKa: 9.146475
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.18383473
• LogD (pH = 7.4): 0.6147891
• Log P: 2.1131077
• Molar Refractivity: 62.3011 cm^3
• Polarizability: 24.63829 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.874

Product Information

• Purity: 95%