4-[(cyclohexylamino)methyl]benzoic acid hydrochloride

• ChemBase ID: 124077
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: C(=O)(c1ccc(CNC2CCCCC2)cc1)O.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)CNC1CCCCC1.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c16-14(17)12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13;/h6-9,13,15H,1-5,10H2,(H,16,17);1H
• InChIKey: AGOJOAMKUKXORK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyclohexylamino)methyl]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[(cyclohexylamino)methyl]benzoic acid hydrochloride
• Synonyms: 4-((cyclohexylamino)methyl)benzoic acid hydrochloride

Database IDs

• PubChem SID: 162218430
• PubChem CID: 17156905

CALCULATED PROPERTIES

• Acid pKa: 3.7898908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.510114
• LogD (pH = 7.4): 0.5162132
• Log P: 0.5165447
• Molar Refractivity: 67.5764 cm^3
• Polarizability: 26.334278 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl