2-methyl-3-[(3-methylbutan-2-yl)amino]benzoic acid

• ChemBase ID: 279183
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(c(C(=O)O)cccc1NC(C(C)C)C)C
• Canonical SMILES: CC(C(C)C)Nc1cccc(c1C)C(=O)O
• InChI: InChI=1S/C13H19NO2/c1-8(2)10(4)14-12-7-5-6-11(9(12)3)13(15)16/h5-8,10,14H,1-4H3,(H,15,16)
• InChIKey: LZJYCVCJNOWGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[(3-methylbutan-2-yl)amino]benzoic acid
• IUPAC Traditional name: 2-methyl-3-[(3-methylbutan-2-yl)amino]benzoic acid
• Synonyms: 2-methyl-3-[(3-methylbutan-2-yl)amino]benzoic acid

Database IDs

• MDL Number: MFCD12042976
• PubChem SID: 164335093
• PubChem CID: 43737314

CALCULATED PROPERTIES

• Acid pKa: 3.7474625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1228564
• LogD (pH = 7.4): 0.6337725
• Log P: 2.2640815
• Molar Refractivity: 66.7122 cm^3
• Polarizability: 24.761961 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 3.695

Product Information

• Purity: 95%