1-(phenylamino)cyclohexane-1-carboxylic acid

• ChemBase ID: 120822
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1(C(=O)O)(Nc2ccccc2)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)Nc1ccccc1
• InChI: InChI=1S/C13H17NO2/c15-12(16)13(9-5-2-6-10-13)14-11-7-3-1-4-8-11/h1,3-4,7-8,14H,2,5-6,9-10H2,(H,15,16)
• InChIKey: OTNSACVQMVZOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenylamino)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(phenylamino)cyclohexane-1-carboxylic acid
• Synonyms: 1-(phenylamino)cyclohexanecarboxylic acid; 1-anilinocyclohexanecarboxylic acid

Database IDs

• CAS Number: 87967-38-2
• MDL Number: MFCD04116948
• PubChem SID: 162215175
• PubChem CID: 2760356

CALCULATED PROPERTIES

• Acid pKa: 2.9650457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7025856
• LogD (pH = 7.4): 0.16938807
• Log P: 2.1702666
• Molar Refractivity: 63.3904 cm^3
• Polarizability: 24.139591 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true