methyl 4-(2-aminophenyl)-2-methylbenzoate

• ChemBase ID: 811039
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c1(c(cc(cc1)c1c(cccc1)N)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1C)c1ccccc1N
• InChI: InChI=1S/C15H15NO2/c1-10-9-11(7-8-12(10)15(17)18-2)13-5-3-4-6-14(13)16/h3-9H,16H2,1-2H3
• InChIKey: PVKYTSAWARCJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-aminophenyl)-2-methylbenzoate
• IUPAC Traditional name: methyl 4-(2-aminophenyl)-2-methylbenzoate
• Synonyms: 2'-AMINO-3-METHYL-BIPHENYL-4-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 885278-08-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.30121
• LogD (pH = 7.4): 3.3083518
• Log P: 3.3084435
• Molar Refractivity: 72.9611 cm^3
• Polarizability: 28.635635 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%