N-benzyl-N-tert-butyl-4-chlorobutanamide

• ChemBase ID: 300931
• Molecular Formular: C15H22ClNO
• Molecular Mass: 267.79428
• Monoisotopic Mass: 267.13899201
• SMILES: CC(C)(C)N(Cc1ccccc1)C(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)N(C(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C15H22ClNO/c1-15(2,3)17(14(18)10-7-11-16)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3
• InChIKey: UBCAUNFPEJQKIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-tert-butyl-4-chlorobutanamide
• IUPAC Traditional name: N-benzyl-N-tert-butyl-4-chlorobutanamide
• Synonyms: N-Benzyl-N-tert-butyl-4-chlorobutyramide

Database IDs

• MDL Number: MFCD22683090

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2585142
• LogD (pH = 7.4): 3.2585144
• Log P: 3.2585144
• Molar Refractivity: 76.8851 cm^3
• Polarizability: 29.9206 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%