N-[(2-chlorophenyl)methyl]-2-(methylamino)acetamide

• ChemBase ID: 123997
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1(CNC(=O)CNC)c(Cl)cccc1
• Canonical SMILES: CNCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C10H13ClN2O/c1-12-7-10(14)13-6-8-4-2-3-5-9(8)11/h2-5,12H,6-7H2,1H3,(H,13,14)
• InChIKey: QFACKMOVCABBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-2-(methylamino)acetamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-2-(methylamino)acetamide
• Synonyms: N-(2-chlorobenzyl)-2-(methylamino)acetamide

Database IDs

• PubChem SID: 162218350
• PubChem CID: 24704120

CALCULATED PROPERTIES

• Acid pKa: 14.472154
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9405907
• LogD (pH = 7.4): -0.38389823
• Log P: 1.030356
• Molar Refractivity: 56.9143 cm^3
• Polarizability: 22.29708 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true