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

• ChemBase ID: 312550
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(C(=O)O)c(NCC(C)C)cccc1
• Canonical SMILES: CC(CNc1ccccc1C(=O)O)C
• InChI: InChI=1S/C11H15NO2/c1-8(2)7-12-10-6-4-3-5-9(10)11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14)
• InChIKey: AUXAEDNEZJCEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 169527-46-2
• MDL Number: MFCD07439755

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0196936
• LogD (pH = 7.4): 0.31966734
• Log P: 2.99791
• Molar Refractivity: 57.2522 cm^3
• Polarizability: 21.157415 Å^3
• Polar Surface Area: 49.33 Å^2