2-[4-(aminomethyl)phenoxy]-N-(4-chlorophenyl)acetamide hydrochloride

• ChemBase ID: 269836
• Molecular Formular: C15H16Cl2N2O2
• Molecular Mass: 327.20574
• Monoisotopic Mass: 326.05888312
• SMILES: C(=O)(Nc1ccc(Cl)cc1)COc1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)OCC(=O)Nc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C15H15ClN2O2.ClH/c16-12-3-5-13(6-4-12)18-15(19)10-20-14-7-1-11(9-17)2-8-14;/h1-8H,9-10,17H2,(H,18,19);1H
• InChIKey: PYGFKHQJYKVZMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(aminomethyl)phenoxy]-N-(4-chlorophenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-[4-(aminomethyl)phenoxy]-N-(4-chlorophenyl)acetamide hydrochloride
• Synonyms: 2-[4-(aminomethyl)phenoxy]-N-(4-chlorophenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD17167157
• PubChem SID: 164325746
• PubChem CID: 50988707

CALCULATED PROPERTIES

• Acid pKa: 12.561717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5302215
• LogD (pH = 7.4): 0.40900093
• Log P: 2.4576728
• Molar Refractivity: 80.1613 cm^3
• Polarizability: 30.70388 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 2.6

Product Information

• Purity: 95%