N-(5-amino-2-methylphenyl)-4-(2-methoxyethoxy)benzamide

• ChemBase ID: 22793
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(Nc1cc(N)ccc1C)c1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)C(=O)Nc1cc(N)ccc1C
• InChI: InChI=1S/C17H20N2O3/c1-12-3-6-14(18)11-16(12)19-17(20)13-4-7-15(8-5-13)22-10-9-21-2/h3-8,11H,9-10,18H2,1-2H3,(H,19,20)
• InChIKey: ILOIEPUBODLQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-4-(2-methoxyethoxy)benzamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-4-(2-methoxyethoxy)benzamide
• Synonyms: N-(5-Amino-2-methylphenyl)-4-(2-methoxyethoxy)-benzamide

Database IDs

• MDL Number: MFCD09997154
• PubChem SID: 160986100
• PubChem CID: 28306383

CALCULATED PROPERTIES

• Acid pKa: 13.168667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.523751
• LogD (pH = 7.4): 2.5447047
• Log P: 2.5449793
• Molar Refractivity: 88.8398 cm^3
• Polarizability: 32.731735 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