4-{[(cyclohexylmethyl)amino]methyl}benzoic acid hydrochloride

• ChemBase ID: 124096
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: C(=O)(c1ccc(cc1)CNCC1CCCCC1)O.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)CNCC1CCCCC1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c17-15(18)14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12;/h6-9,12,16H,1-5,10-11H2,(H,17,18);1H
• InChIKey: SIBBVEIOVOGTMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(cyclohexylmethyl)amino]methyl}benzoic acid hydrochloride
• IUPAC Traditional name: 4-{[(cyclohexylmethyl)amino]methyl}benzoic acid hydrochloride
• Synonyms: 4-(((cyclohexylmethyl)amino)methyl)benzoic acid hydrochloride

Database IDs

• PubChem SID: 162218449
• PubChem CID: 17158226

CALCULATED PROPERTIES

• Acid pKa: 3.7993636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.82497656
• LogD (pH = 7.4): 0.8312155
• Log P: 0.83155006
• Molar Refractivity: 72.3072 cm^3
• Polarizability: 28.177227 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl