N-benzyl-4-chloro-3-nitro-N-(propan-2-yl)benzamide

• ChemBase ID: 300848
• Molecular Formular: C17H17ClN2O3
• Molecular Mass: 332.78148
• Monoisotopic Mass: 332.09277009
• SMILES: CC(C)N(Cc1ccccc1)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: CC(N(C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)Cc1ccccc1)C
• InChI: InChI=1S/C17H17ClN2O3/c1-12(2)19(11-13-6-4-3-5-7-13)17(21)14-8-9-15(18)16(10-14)20(22)23/h3-10,12H,11H2,1-2H3
• InChIKey: NGZSJSBJVCIBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-chloro-3-nitro-N-(propan-2-yl)benzamide
• IUPAC Traditional name: N-benzyl-4-chloro-N-isopropyl-3-nitrobenzamide
• Synonyms: N-Benzyl-4-chloro-N-isopropyl-3-nitrobenzamide

Database IDs

• MDL Number: MFCD01212444

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.313123
• LogD (pH = 7.4): 4.313123
• Log P: 4.313123
• Molar Refractivity: 90.8393 cm^3
• Polarizability: 33.903683 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%