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

• ChemBase ID: 23080
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)c1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)Nc1ccc(cc1C)N
• InChI: InChI=1S/C17H20N2O2/c1-3-10-21-15-7-4-13(5-8-15)17(20)19-16-9-6-14(18)11-12(16)2/h4-9,11H,3,10,18H2,1-2H3,(H,19,20)
• InChIKey: RSZPSDHVVGRXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997287
• PubChem SID: 160986387
• PubChem CID: 28306575

CALCULATED PROPERTIES

• Acid pKa: 12.95184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4560366
• LogD (pH = 7.4): 3.4710886
• Log P: 3.471285
• Molar Refractivity: 87.0689 cm^3
• Polarizability: 32.041405 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false