N-benzyl-N-ethyl-3-nitrobenzamide

• ChemBase ID: 300560
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: CCN(Cc1ccccc1)C(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: CCN(C(=O)c1cccc(c1)[N+](=O)[O-])Cc1ccccc1
• InChI: InChI=1S/C16H16N2O3/c1-2-17(12-13-7-4-3-5-8-13)16(19)14-9-6-10-15(11-14)18(20)21/h3-11H,2,12H2,1H3
• InChIKey: NMLGRXNVNFTMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethyl-3-nitrobenzamide
• IUPAC Traditional name: N-benzyl-N-ethyl-3-nitrobenzamide
• Synonyms: N-Benzyl-N-ethyl-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00783869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2925034
• LogD (pH = 7.4): 3.2925036
• Log P: 3.2925036
• Molar Refractivity: 81.6157 cm^3
• Polarizability: 30.13497 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%