N-benzyl-2-chloro-N-(propan-2-yl)acetamide

• ChemBase ID: 17369
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N(Cc1ccccc1)(C(=O)CCl)C(C)C
• Canonical SMILES: ClCC(=O)N(C(C)C)Cc1ccccc1
• InChI: InChI=1S/C12H16ClNO/c1-10(2)14(12(15)8-13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: PMCFTLWMSKQBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloro-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-benzyl-2-chloro-N-isopropylacetamide
• Synonyms: N-Benzyl-2-chloro-N-isopropyl-acetamide

Database IDs

• MDL Number: MFCD03964599
• PubChem SID: 160980676
• PubChem CID: 2384365

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4522636
• LogD (pH = 7.4): 2.4522636
• Log P: 2.4522636
• Molar Refractivity: 62.7925 cm^3
• Polarizability: 24.399807 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false