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

• ChemBase ID: 273419
• Molecular Formular: C14H20Cl2N2O
• Molecular Mass: 303.2274
• Monoisotopic Mass: 302.09526863
• SMILES: N1(Cc2ccc(CNC(=O)CCl)cc2)CCCC1.Cl
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)CN1CCCC1.Cl
• InChI: InChI=1S/C14H19ClN2O.ClH/c15-9-14(18)16-10-12-3-5-13(6-4-12)11-17-7-1-2-8-17;/h3-6H,1-2,7-11H2,(H,16,18);1H
• InChIKey: RVMXEPSCYBWYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483338
• PubChem SID: 164329329
• PubChem CID: 54592836

CALCULATED PROPERTIES

• Acid pKa: 13.332423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5474015
• LogD (pH = 7.4): -0.16953915
• Log P: 1.8023989
• Molar Refractivity: 74.8121 cm^3
• Polarizability: 28.876982 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.031

Product Information

• Purity: 95%