3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,2-dimethylpropanamide

• ChemBase ID: 79184
• Molecular Formular: C12H23ClN2O
• Molecular Mass: 246.77682
• Monoisotopic Mass: 246.14989105
• SMILES: N1(CCCC1CNC(=O)C(C)(CCl)C)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)C(CCl)(C)C
• InChI: InChI=1S/C12H23ClN2O/c1-4-15-7-5-6-10(15)8-14-11(16)12(2,3)9-13/h10H,4-9H2,1-3H3,(H,14,16)
• InChIKey: RLCOAYIUIZYJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,2-dimethylpropanamide
• Synonyms: 3-Chloro-2,2-dimethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

Database IDs

• MDL Number: MFCD00108262
• PubChem SID: 162043947
• PubChem CID: 2774801

CALCULATED PROPERTIES

• Molar Refractivity: 67.8696 cm^3
• Polarizability: 26.661448 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.550196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0405316
• LogD (pH = 7.4): 0.69235396
• Log P: 1.9077619

PROPERTIES

Physical Property

• Melting Point: 42-44°C

Safety Information

• Storage Warning: Corrosive