4-({[(4-chlorophenyl)methyl]amino}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 35624
• Molecular Formular: C15H20ClNO2
• Molecular Mass: 281.7778
• Monoisotopic Mass: 281.11825657
• SMILES: C(=O)(C1CCC(CC1)CNCc1ccc(Cl)cc1)O
• Canonical SMILES: OC(=O)C1CCC(CC1)CNCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClNO2/c16-14-7-3-12(4-8-14)10-17-9-11-1-5-13(6-2-11)15(18)19/h3-4,7-8,11,13,17H,1-2,5-6,9-10H2,(H,18,19)
• InChIKey: ZZTLJVJYNJBYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-chlorophenyl)methyl]amino}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-({[(4-chlorophenyl)methyl]amino}methyl)cyclohexane-1-carboxylic acid
• Synonyms: 4-{[(4-Chlorobenzyl)amino]-methyl}cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD03450350
• PubChem SID: 160998931
• PubChem CID: 13051172

CALCULATED PROPERTIES

• Acid pKa: 4.2463393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98192596
• LogD (pH = 7.4): 1.0001081
• Log P: 1.0003624
• Molar Refractivity: 76.0957 cm^3
• Polarizability: 30.073088 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false