N-benzyl-4-(chloromethyl)-N-(propan-2-yl)benzamide

• ChemBase ID: 301260
• Molecular Formular: C18H20ClNO
• Molecular Mass: 301.8105
• Monoisotopic Mass: 301.12334195
• SMILES: C(c1ccccc1)N(C(=O)c1ccc(cc1)CCl)C(C)C
• Canonical SMILES: ClCc1ccc(cc1)C(=O)N(C(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H20ClNO/c1-14(2)20(13-16-6-4-3-5-7-16)18(21)17-10-8-15(12-19)9-11-17/h3-11,14H,12-13H2,1-2H3
• InChIKey: BLONTFYZTPFISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(chloromethyl)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: N-benzyl-4-(chloromethyl)-N-isopropylbenzamide
• Synonyms: N-Benzyl-4-(chloromethyl)-N-isopropylbenzamide

Database IDs

• MDL Number: MFCD13658458

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.356336
• LogD (pH = 7.4): 4.3563366
• Log P: 4.3563366
• Molar Refractivity: 88.5767 cm^3
• Polarizability: 33.772213 Å^3
• Polar Surface Area: 20.31 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%