N-benzyl-4-chloro-N-phenylbutanamide

• ChemBase ID: 301017
• Molecular Formular: C17H18ClNO
• Molecular Mass: 287.78392
• Monoisotopic Mass: 287.10769188
• SMILES: C(c1ccccc1)N(C(=O)CCCCl)c1ccccc1
• Canonical SMILES: ClCCCC(=O)N(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C17H18ClNO/c18-13-7-12-17(20)19(16-10-5-2-6-11-16)14-15-8-3-1-4-9-15/h1-6,8-11H,7,12-14H2
• InChIKey: UDNBYIJKZLLDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-chloro-N-phenylbutanamide
• IUPAC Traditional name: N-benzyl-4-chloro-N-phenylbutanamide
• Synonyms: N-Benzyl-4-chloro-N-phenylbutyramide

Database IDs

• MDL Number: MFCD22683097

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.862513
• LogD (pH = 7.4): 3.862513
• Log P: 3.862513
• Molar Refractivity: 82.8571 cm^3
• Polarizability: 32.14046 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• 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%