4-[butyl(methyl)amino]benzoic acid

• ChemBase ID: 265106
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(c1ccc(N(CCCC)C)cc1)O
• Canonical SMILES: CCCCN(c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C12H17NO2/c1-3-4-9-13(2)11-7-5-10(6-8-11)12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)
• InChIKey: MVQQSIJJJGMLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[butyl(methyl)amino]benzoic acid
• IUPAC Traditional name: 4-[butyl(methyl)amino]benzoic acid
• Synonyms: 4-[butyl(methyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD11156535
• PubChem SID: 164321016
• PubChem CID: 15077621

CALCULATED PROPERTIES

• Acid pKa: 4.860253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1898425
• LogD (pH = 7.4): 0.43593317
• Log P: 2.7797315
• Molar Refractivity: 61.6164 cm^3
• Polarizability: 22.99528 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.832

Product Information

• Purity: 95%