2-chloro-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide hydrochloride

• ChemBase ID: 250612
• Molecular Formular: C13H18Cl2N2O
• Molecular Mass: 289.20082
• Monoisotopic Mass: 288.07961857
• SMILES: N1(Cc2ccc(NC(=O)CCl)cc2)CCCC1.Cl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)CN1CCCC1.Cl
• InChI: InChI=1S/C13H17ClN2O.ClH/c14-9-13(17)15-12-5-3-11(4-6-12)10-16-7-1-2-8-16;/h3-6H,1-2,7-10H2,(H,15,17);1H
• InChIKey: FMUCZIJSMFVRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide hydrochloride
• Synonyms: 2-chloro-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD07355842
• PubChem SID: 164306522
• PubChem CID: 16260293

CALCULATED PROPERTIES

• Acid pKa: 13.4661455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1935564
• LogD (pH = 7.4): 0.29583922
• Log P: 2.0954943
• Molar Refractivity: 71.7579 cm^3
• Polarizability: 27.028584 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 2.242

Product Information

• Purity: 95%
• Salt Data: HCl