3-[(2-methylpropyl)amino]benzoic acid

• ChemBase ID: 279825
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(c1cc(NCC(C)C)ccc1)O
• Canonical SMILES: CC(CNc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C11H15NO2/c1-8(2)7-12-10-5-3-4-9(6-10)11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14)
• InChIKey: NIPXJBKVFPEHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpropyl)amino]benzoic acid
• IUPAC Traditional name: 3-[(2-methylpropyl)amino]benzoic acid
• Synonyms: 3-(isobutylamino)benzoic acid

Database IDs

• MDL Number: MFCD08444950
• PubChem SID: 164335735
• PubChem CID: 16228381

CALCULATED PROPERTIES

• Acid pKa: 3.7310882
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2414984
• LogD (pH = 7.4): -0.2013143
• Log P: 1.3593266
• Molar Refractivity: 57.2522 cm^3
• Polarizability: 21.156132 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.187

Product Information

• Purity: 95%