N-(1-benzylpyrrolidin-3-yl)-2-chloroacetamide hydrochloride

• ChemBase ID: 251624
• Molecular Formular: C13H18Cl2N2O
• Molecular Mass: 289.20082
• Monoisotopic Mass: 288.07961857
• SMILES: N1(CC(NC(=O)CCl)CC1)Cc1ccccc1.Cl
• Canonical SMILES: ClCC(=O)NC1CCN(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H17ClN2O.ClH/c14-8-13(17)15-12-6-7-16(10-12)9-11-4-2-1-3-5-11;/h1-5,12H,6-10H2,(H,15,17);1H
• InChIKey: JUWFBFAGVDSBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-2-chloroacetamide hydrochloride
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-2-chloroacetamide hydrochloride
• Synonyms: N-(1-benzylpyrrolidin-3-yl)-2-chloroacetamide hydrochloride

Database IDs

• MDL Number: MFCD09373424
• PubChem SID: 164307534
• PubChem CID: 17567360

CALCULATED PROPERTIES

• Acid pKa: 13.312194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6803523
• LogD (pH = 7.4): 0.9993929
• Log P: 1.4220511
• Molar Refractivity: 69.3141 cm^3
• Polarizability: 27.042252 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 325 - 327°C
• Hydrophobicity(logP): 1.901

Product Information

• Purity: 95%
• Salt Data: HCl