1-[(4-methylphenyl)amino]cyclohexane-1-carboxylic acid

• ChemBase ID: 310459
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C1(C(=O)O)(Nc2ccc(cc2)C)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C14H19NO2/c1-11-5-7-12(8-6-11)15-14(13(16)17)9-3-2-4-10-14/h5-8,15H,2-4,9-10H2,1H3,(H,16,17)
• InChIKey: WNPOXUUMAKKPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)amino]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[(4-methylphenyl)amino]cyclohexane-1-carboxylic acid
• Synonyms: 1-[(4-methylphenyl)amino]cyclohexanecarboxylic acid

Database IDs

• CAS Number: 99216-79-2
• MDL Number: MFCD04116949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0389714
• LogD (pH = 7.4): 0.7292764
• Log P: 2.4364185
• Molar Refractivity: 68.4316 cm^3
• Polarizability: 25.902618 Å^3
• Polar Surface Area: 49.33 Å^2