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

• ChemBase ID: 310465
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C1(C(=O)O)(Nc2ccc(cc2)OC)CCCCC1
• Canonical SMILES: COc1ccc(cc1)NC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C14H19NO3/c1-18-12-7-5-11(6-8-12)15-14(13(16)17)9-3-2-4-10-14/h5-8,15H,2-4,9-10H2,1H3,(H,16,17)
• InChIKey: NZMAVUAAODMKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886496-96-4
• MDL Number: MFCD05228755

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50301003
• LogD (pH = 7.4): -0.27648664
• Log P: 1.216311
• Molar Refractivity: 69.8536 cm^3
• Polarizability: 26.66491 Å^3
• Polar Surface Area: 58.56 Å^2