N-benzyl-N-ethyl-4-nitrobenzamide

• ChemBase ID: 301789
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: CCN(Cc1ccccc1)C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)[N+](=O)[O-])Cc1ccccc1
• InChI: InChI=1S/C16H16N2O3/c1-2-17(12-13-6-4-3-5-7-13)16(19)14-8-10-15(11-9-14)18(20)21/h3-11H,2,12H2,1H3
• InChIKey: MWXUHJACDKHYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethyl-4-nitrobenzamide
• IUPAC Traditional name: N-benzyl-N-ethyl-4-nitrobenzamide
• Synonyms: N-Benzyl-N-ethyl-4-nitrobenzamide

Database IDs

• MDL Number: MFCD01212056

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: 30.13528 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%