N-(3-amino-2-methylphenyl)-4-(2-methoxyethoxy)benzamide

• ChemBase ID: 23002
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)c1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)C(=O)Nc1cccc(c1C)N
• InChI: InChI=1S/C17H20N2O3/c1-12-15(18)4-3-5-16(12)19-17(20)13-6-8-14(9-7-13)22-11-10-21-2/h3-9H,10-11,18H2,1-2H3,(H,19,20)
• InChIKey: LBMCWSLUIKWKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-4-(2-methoxyethoxy)benzamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-4-(2-methoxyethoxy)benzamide
• Synonyms: N-(3-Amino-2-methylphenyl)-4-(2-methoxyethoxy)-benzamide

Database IDs

• MDL Number: MFCD09997261
• PubChem SID: 160986309
• PubChem CID: 28306531

CALCULATED PROPERTIES

• Acid pKa: 13.213265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5383215
• LogD (pH = 7.4): 2.5448942
• Log P: 2.5449793
• Molar Refractivity: 88.8398 cm^3
• Polarizability: 32.732582 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false