N-(3-aminophenyl)-4-(2-methoxyethoxy)benzamide

• ChemBase ID: 22689
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: C(=O)(Nc1cc(N)ccc1)c1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)C(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C16H18N2O3/c1-20-9-10-21-15-7-5-12(6-8-15)16(19)18-14-4-2-3-13(17)11-14/h2-8,11H,9-10,17H2,1H3,(H,18,19)
• InChIKey: MPUNKFNFZPTKAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-4-(2-methoxyethoxy)benzamide
• IUPAC Traditional name: N-(3-aminophenyl)-4-(2-methoxyethoxy)benzamide
• Synonyms: N-(3-Aminophenyl)-4-(2-methoxyethoxy)benzamide

Database IDs

• MDL Number: MFCD09997109
• PubChem SID: 160985996
• PubChem CID: 28306317

CALCULATED PROPERTIES

• Acid pKa: 13.103802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0236611
• LogD (pH = 7.4): 2.0314567
• Log P: 2.0315578
• Molar Refractivity: 83.7986 cm^3
• Polarizability: 30.968348 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