N-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)benzamide

• ChemBase ID: 272245
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: c1(C(=O)NCCc2ccc(cc2)OC)c(NC)cccc1
• Canonical SMILES: CNc1ccccc1C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C17H20N2O2/c1-18-16-6-4-3-5-15(16)17(20)19-12-11-13-7-9-14(21-2)10-8-13/h3-10,18H,11-12H2,1-2H3,(H,19,20)
• InChIKey: JSRAKTZEINQVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)benzamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)benzamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)benzamide

Database IDs

• MDL Number: MFCD18380630
• PubChem SID: 164328155
• PubChem CID: 15408356

CALCULATED PROPERTIES

• Acid pKa: 15.370134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0250134
• LogD (pH = 7.4): 3.0257933
• Log P: 3.0258033
• Molar Refractivity: 86.0577 cm^3
• Polarizability: 31.936367 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 3.122

Product Information

• Purity: 95%