N-(1-benzylpyrrolidin-3-yl)-2-chloropropanamide

• ChemBase ID: 253863
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: C(=O)(NC1CN(Cc2ccccc2)CC1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H19ClN2O/c1-11(15)14(18)16-13-7-8-17(10-13)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,18)
• InChIKey: ZHUYXQJPSVQHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12649494
• PubChem SID: 164309773
• PubChem CID: 43424726

CALCULATED PROPERTIES

• Acid pKa: 13.327057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.050763223
• LogD (pH = 7.4): 1.606667
• Log P: 1.9908153
• Molar Refractivity: 73.808 cm^3
• Polarizability: 28.882877 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.43

Product Information

• Purity: 95%