N-(2-chloroethyl)-4-methylbenzamide

• ChemBase ID: 84175
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: O=C(c1ccc(cc1)C)NCCCl
• Canonical SMILES: ClCCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H12ClNO/c1-8-2-4-9(5-3-8)10(13)12-7-6-11/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: GUKLYUGLYKZGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroethyl)-4-methylbenzamide
• IUPAC Traditional name: N-(2-chloroethyl)-4-methylbenzamide
• Synonyms: N1-(2-chloroethyl)-4-methylbenzamide

Database IDs

• MDL Number: MFCD00277055
• PubChem SID: 162071291
• PubChem CID: 2781584

CALCULATED PROPERTIES

• Acid pKa: 15.2275505
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2254732
• LogD (pH = 7.4): 2.2254734
• Log P: 2.2254734
• Molar Refractivity: 54.4176 cm^3
• Polarizability: 20.432919 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true