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

• ChemBase ID: 23519
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: C(=O)(c1c(OCCOC)cccc1)Nc1ccc(N)cc1
• Canonical SMILES: COCCOc1ccccc1C(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C16H18N2O3/c1-20-10-11-21-15-5-3-2-4-14(15)16(19)18-13-8-6-12(17)7-9-13/h2-9H,10-11,17H2,1H3,(H,18,19)
• InChIKey: CVOKIEZBIUOTNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997514
• PubChem SID: 160986826
• PubChem CID: 28306885

CALCULATED PROPERTIES

• Acid pKa: 12.24432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0238013
• LogD (pH = 7.4): 2.0314534
• Log P: 2.0315578
• Molar Refractivity: 83.7986 cm^3
• Polarizability: 30.969875 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