N-benzyl-N-tert-butyl-2-chloro-4-nitrobenzamide

• ChemBase ID: 300834
• Molecular Formular: C18H19ClN2O3
• Molecular Mass: 346.80806
• Monoisotopic Mass: 346.10842016
• SMILES: CC(C)(C)N(Cc1ccccc1)C(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(ccc1C(=O)N(C(C)(C)C)Cc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H19ClN2O3/c1-18(2,3)20(12-13-7-5-4-6-8-13)17(22)15-10-9-14(21(23)24)11-16(15)19/h4-11H,12H2,1-3H3
• InChIKey: YIIDQSLHQHNHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-tert-butyl-2-chloro-4-nitrobenzamide
• IUPAC Traditional name: N-benzyl-N-tert-butyl-2-chloro-4-nitrobenzamide
• Synonyms: N-Benzyl-N-tert-butyl-2-chloro-4-nitrobenzamide

Database IDs

• MDL Number: MFCD02973716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5937
• LogD (pH = 7.4): 4.5937
• Log P: 4.5937
• Molar Refractivity: 95.4775 cm^3
• Polarizability: 35.72323 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%