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

• ChemBase ID: 24509
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C(=O)(CCNCc1c(Cl)cccc1)NCC
• Canonical SMILES: CCNC(=O)CCNCc1ccccc1Cl
• InChI: InChI=1S/C12H17ClN2O/c1-2-15-12(16)7-8-14-9-10-5-3-4-6-11(10)13/h3-6,14H,2,7-9H2,1H3,(H,15,16)
• InChIKey: WKAHVSVIAWNZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687389
• PubChem SID: 160987816
• PubChem CID: 28307239

CALCULATED PROPERTIES

• Acid pKa: 15.092411
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0861498
• LogD (pH = 7.4): 0.6206655
• Log P: 1.6241767
• Molar Refractivity: 66.3623 cm^3
• Polarizability: 25.974691 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false