ethyl 3-(2-aminophenyl)-5-methylbenzoate

• ChemBase ID: 811036
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c1c(cc(cc1C)c1c(cccc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C)cc(c1)c1ccccc1N
• InChI: InChI=1S/C16H17NO2/c1-3-19-16(18)13-9-11(2)8-12(10-13)14-6-4-5-7-15(14)17/h4-10H,3,17H2,1-2H3
• InChIKey: RVHLCKOCZAYGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-aminophenyl)-5-methylbenzoate
• IUPAC Traditional name: ethyl 3-(2-aminophenyl)-5-methylbenzoate
• Synonyms: 2'-AMINO-5-METHYL-BIPHENYL-3-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6566253
• LogD (pH = 7.4): 3.6651418
• Log P: 3.6652515
• Molar Refractivity: 77.7097 cm^3
• Polarizability: 30.480309 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%