4-[cyclohexyl(methyl)amino]benzoic acid

• ChemBase ID: 264958
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C(=O)(c1ccc(N(C2CCCCC2)C)cc1)O
• Canonical SMILES: CN(c1ccc(cc1)C(=O)O)C1CCCCC1
• InChI: InChI=1S/C14H19NO2/c1-15(12-5-3-2-4-6-12)13-9-7-11(8-10-13)14(16)17/h7-10,12H,2-6H2,1H3,(H,16,17)
• InChIKey: ZSIBIJWWDZFBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[cyclohexyl(methyl)amino]benzoic acid
• IUPAC Traditional name: 4-[cyclohexyl(methyl)amino]benzoic acid
• Synonyms: 4-[cyclohexyl(methyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD11156540
• PubChem SID: 164320868
• PubChem CID: 28604381

CALCULATED PROPERTIES

• Acid pKa: 4.889302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6557138
• LogD (pH = 7.4): 0.9079057
• Log P: 3.2111845
• Molar Refractivity: 68.757 cm^3
• Polarizability: 25.949678 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 4.276

Product Information

• Purity: 95%