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

• ChemBase ID: 310460
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C1(C(=O)O)(Nc2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C13H17NO3/c1-17-11-6-4-10(5-7-11)14-13(12(15)16)8-2-3-9-13/h4-7,14H,2-3,8-9H2,1H3,(H,15,16)
• InChIKey: RJXWLNSCBGKJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 859181-99-0
• MDL Number: MFCD05864387

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.044721797
• LogD (pH = 7.4): -0.75783926
• Log P: 0.760295
• Molar Refractivity: 65.2526 cm^3
• Polarizability: 24.827944 Å^3
• Polar Surface Area: 58.56 Å^2