methyl 2-[(2-aminophenyl)(methyl)amino]benzoate

• ChemBase ID: 173282
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c1cccc(c1C(=O)OC)N(C)c1ccccc1N
• Canonical SMILES: COC(=O)c1ccccc1N(c1ccccc1N)C
• InChI: InChI=1S/C15H16N2O2/c1-17(14-10-6-4-8-12(14)16)13-9-5-3-7-11(13)15(18)19-2/h3-10H,16H2,1-2H3
• InChIKey: VMIXCMLZXYIMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-aminophenyl)(methyl)amino]benzoate
• IUPAC Traditional name: methyl 2-[(2-aminophenyl)(methyl)amino]benzoate
• Synonyms: 2-Methyl-2-(o-aminophenyl)amino Benzoic Acid Methyl Ester; N-Methyl-N-(o-aminophenyl)anthranilic Acid Methyl Ester

Database IDs

• PubChem SID: 164229192
• PubChem CID: 71750185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8087244
• LogD (pH = 7.4): 2.811365
• Log P: 2.8113987
• Molar Refractivity: 76.1666 cm^3
• Polarizability: 28.460205 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Brown Semi-Solid

DETAILS

Toronto Research Chemicals - M286955

Used in the preparation of antiinflammatory dialkylaminoalkylureas.

REFERENCES

• Coyne, W. et al.: J. Med. Chem. 2276 (1952).