N-benzyl-2-chlorobutanamide

• ChemBase ID: 252198
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(NCc1ccccc1)C(Cl)CC
• Canonical SMILES: CCC(C(=O)NCc1ccccc1)Cl
• InChI: InChI=1S/C11H14ClNO/c1-2-10(12)11(14)13-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)
• InChIKey: GSGWHVLXMSAXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chlorobutanamide
• IUPAC Traditional name: N-benzyl-2-chlorobutanamide
• Synonyms: N-benzyl-2-chlorobutanamide

Database IDs

• MDL Number: MFCD02285976
• PubChem SID: 164308108
• PubChem CID: 16227120

CALCULATED PROPERTIES

• Acid pKa: 13.208343
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5464914
• LogD (pH = 7.4): 2.5464907
• Log P: 2.5464914
• Molar Refractivity: 57.7463 cm^3
• Polarizability: 22.561344 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.621

Product Information

• Purity: 95%