3-(chloromethyl)-N-(2-methylpropyl)benzamide

• ChemBase ID: 268939
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C(=O)(NCC(C)C)c1cc(CCl)ccc1
• Canonical SMILES: ClCc1cccc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C12H16ClNO/c1-9(2)8-14-12(15)11-5-3-4-10(6-11)7-13/h3-6,9H,7-8H2,1-2H3,(H,14,15)
• InChIKey: YLKAEJMGOUINRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 3-(chloromethyl)-N-(2-methylpropyl)benzamide
• Synonyms: 3-(chloromethyl)-N-(2-methylpropyl)benzamide

Database IDs

• MDL Number: MFCD11208360
• PubChem SID: 164324849
• PubChem CID: 43156233

CALCULATED PROPERTIES

• Acid pKa: 14.887946
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8791058
• LogD (pH = 7.4): 2.8791075
• Log P: 2.8791075
• Molar Refractivity: 63.6442 cm^3
• Polarizability: 24.180233 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.88

Product Information

• Purity: 95%