5-methyl-2-[(propan-2-yl)amino]benzoic acid

• ChemBase ID: 312366
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(c(NC(C)C)ccc(c1)C)C(=O)O
• Canonical SMILES: CC(Nc1ccc(cc1C(=O)O)C)C
• InChI: InChI=1S/C11H15NO2/c1-7(2)12-10-5-4-8(3)6-9(10)11(13)14/h4-7,12H,1-3H3,(H,13,14)
• InChIKey: OVMMTAOLVICNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[(propan-2-yl)amino]benzoic acid
• IUPAC Traditional name: 2-(isopropylamino)-5-methylbenzoic acid
• Synonyms: 2-(isopropylamino)-5-methylbenzoic acid

Database IDs

• CAS Number: 893727-37-2
• MDL Number: MFCD07439745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.977786
• LogD (pH = 7.4): 0.36413294
• Log P: 2.3410022
• Molar Refractivity: 57.7166 cm^3
• Polarizability: 21.079987 Å^3
• Polar Surface Area: 49.33 Å^2