N-(4-amino-2-methylphenyl)-4-ethoxybenzamide

• ChemBase ID: 23069
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)Nc1ccc(cc1C)N
• InChI: InChI=1S/C16H18N2O2/c1-3-20-14-7-4-12(5-8-14)16(19)18-15-9-6-13(17)10-11(15)2/h4-10H,3,17H2,1-2H3,(H,18,19)
• InChIKey: ORNRDKYGTMZNGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-4-ethoxybenzamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-4-ethoxybenzamide
• Synonyms: N-(4-Amino-2-methylphenyl)-4-ethoxybenzamide

Database IDs

• MDL Number: MFCD09802882
• PubChem SID: 160986376
• PubChem CID: 18070781

CALCULATED PROPERTIES

• Acid pKa: 12.952139
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9335127
• LogD (pH = 7.4): 2.9485662
• Log P: 2.9487627
• Molar Refractivity: 82.5449 cm^3
• Polarizability: 30.198233 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