4-[butyl(ethyl)amino]benzoic acid

• ChemBase ID: 265970
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(=O)(c1ccc(N(CC)CCCC)cc1)O
• Canonical SMILES: CCCCN(c1ccc(cc1)C(=O)O)CC
• InChI: InChI=1S/C13H19NO2/c1-3-5-10-14(4-2)12-8-6-11(7-9-12)13(15)16/h6-9H,3-5,10H2,1-2H3,(H,15,16)
• InChIKey: MPKLYVVYYINWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156538
• PubChem SID: 164321880
• PubChem CID: 28604361

CALCULATED PROPERTIES

• Acid pKa: 3.6361637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5087242
• LogD (pH = 7.4): 0.7902019
• Log P: 2.9291968
• Molar Refractivity: 66.365 cm^3
• Polarizability: 24.836584 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 4.361

Product Information

• Purity: 95%