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

• ChemBase ID: 273592
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(c(N(C(C)C)C)cccc1)C(=O)O
• Canonical SMILES: CC(N(c1ccccc1C(=O)O)C)C
• InChI: InChI=1S/C11H15NO2/c1-8(2)12(3)10-7-5-4-6-9(10)11(13)14/h4-8H,1-3H3,(H,13,14)
• InChIKey: PVCXTJXGQVWCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156542
• PubChem SID: 164329502
• PubChem CID: 28604388

CALCULATED PROPERTIES

• Acid pKa: 4.7193584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5065116
• LogD (pH = 7.4): -0.2480822
• Log P: 2.5122557
• Molar Refractivity: 56.9102 cm^3
• Polarizability: 21.156618 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.083

Product Information

• Purity: 95%