3-{[(2-chlorophenyl)methyl]amino}-N-methylpropanamide

• ChemBase ID: 24508
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C(=O)(CCNCc1c(Cl)cccc1)NC
• Canonical SMILES: CNC(=O)CCNCc1ccccc1Cl
• InChI: InChI=1S/C11H15ClN2O/c1-13-11(15)6-7-14-8-9-4-2-3-5-10(9)12/h2-5,14H,6-8H2,1H3,(H,13,15)
• InChIKey: VBHVITDRDLHPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-chlorophenyl)methyl]amino}-N-methylpropanamide
• IUPAC Traditional name: 3-{[(2-chlorophenyl)methyl]amino}-N-methylpropanamide
• Synonyms: 3-[(2-Chlorobenzyl)amino]-N-methylpropanamide

Database IDs

• MDL Number: MFCD10687388
• PubChem SID: 160987815
• PubChem CID: 28307237

CALCULATED PROPERTIES

• Acid pKa: 15.107383
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4429629
• LogD (pH = 7.4): 0.2638509
• Log P: 1.2673688
• Molar Refractivity: 61.6137 cm^3
• Polarizability: 24.135344 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false