N-(3-amino-2-methylphenyl)-2-ethoxybenzamide

• ChemBase ID: 22970
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C(=O)(c1c(OCC)cccc1)Nc1c(c(N)ccc1)C
• Canonical SMILES: CCOc1ccccc1C(=O)Nc1cccc(c1C)N
• InChI: InChI=1S/C16H18N2O2/c1-3-20-15-10-5-4-7-12(15)16(19)18-14-9-6-8-13(17)11(14)2/h4-10H,3,17H2,1-2H3,(H,18,19)
• InChIKey: WECRZLBERYXDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-2-ethoxybenzamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-2-ethoxybenzamide
• Synonyms: N-(3-Amino-2-methylphenyl)-2-ethoxybenzamide

Database IDs

• MDL Number: MFCD09735537
• PubChem SID: 160986277
• PubChem CID: 16788772

CALCULATED PROPERTIES

• Acid pKa: 12.617592
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9418073
• LogD (pH = 7.4): 2.948672
• Log P: 2.9487627
• Molar Refractivity: 82.5449 cm^3
• Polarizability: 30.202032 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false