N-[(4-chlorophenyl)methyl]-2-(ethylamino)acetamide hydrochloride

• ChemBase ID: 233842
• Molecular Formular: C11H16Cl2N2O
• Molecular Mass: 263.16354
• Monoisotopic Mass: 262.0639685
• SMILES: C(=O)(NCc1ccc(Cl)cc1)CNCC.Cl
• Canonical SMILES: CCNCC(=O)NCc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C11H15ClN2O.ClH/c1-2-13-8-11(15)14-7-9-3-5-10(12)6-4-9;/h3-6,13H,2,7-8H2,1H3,(H,14,15);1H
• InChIKey: XDVQYOVCTRWSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-2-(ethylamino)acetamide hydrochloride
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-2-(ethylamino)acetamide hydrochloride
• Synonyms: N-(4-chlorobenzyl)-2-(ethylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08447239
• PubChem SID: 164289752
• PubChem CID: 43810416

CALCULATED PROPERTIES

• Acid pKa: 14.583888
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6205758
• LogD (pH = 7.4): -0.10643405
• Log P: 1.387164
• Molar Refractivity: 61.6629 cm^3
• Polarizability: 24.130768 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.859

Product Information

• Purity: 95%
• Salt Data: HCl