ethyl 3-amino-4-[(4-methoxyphenyl)amino]benzoate

• ChemBase ID: 50020
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: C(=O)(c1cc(c(Nc2ccc(cc2)OC)cc1)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)Nc1ccc(cc1)OC
• InChI: InChI=1S/C16H18N2O3/c1-3-21-16(19)11-4-9-15(14(17)10-11)18-12-5-7-13(20-2)8-6-12/h4-10,18H,3,17H2,1-2H3
• InChIKey: AIYQRAMMIGXJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-[(4-methoxyphenyl)amino]benzoate
• IUPAC Traditional name: ethyl 3-amino-4-[(4-methoxyphenyl)amino]benzoate
• Synonyms: Ethyl 3-amino-4-(4-methoxyanilino)benzoate

Database IDs

• MDL Number: MFCD13562833
• PubChem SID: 162054783
• PubChem CID: 56828448

CALCULATED PROPERTIES

• Acid pKa: 19.337046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7867136
• LogD (pH = 7.4): 2.7868574
• Log P: 2.7868593
• Molar Refractivity: 82.4817 cm^3
• Polarizability: 30.976738 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false