2-{[(3-phenoxyphenyl)methyl]amino}acetamide hydrochloride

• ChemBase ID: 263073
• Molecular Formular: C15H17ClN2O2
• Molecular Mass: 292.76068
• Monoisotopic Mass: 292.09785547
• SMILES: C(=O)(N)CNCc1cc(Oc2ccccc2)ccc1.Cl
• Canonical SMILES: NC(=O)CNCc1cccc(c1)Oc1ccccc1.Cl
• InChI: InChI=1S/C15H16N2O2.ClH/c16-15(18)11-17-10-12-5-4-8-14(9-12)19-13-6-2-1-3-7-13;/h1-9,17H,10-11H2,(H2,16,18);1H
• InChIKey: ZOKNSPQQKOLMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-phenoxyphenyl)methyl]amino}acetamide hydrochloride
• IUPAC Traditional name: 2-{[(3-phenoxyphenyl)methyl]amino}acetamide hydrochloride
• Synonyms: 2-{[(3-phenoxyphenyl)methyl]amino}acetamide hydrochloride

Database IDs

• MDL Number: MFCD13195960
• PubChem SID: 164318983
• PubChem CID: 45792233

CALCULATED PROPERTIES

• Acid pKa: 15.495058
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.747748
• LogD (pH = 7.4): 0.9859736
• Log P: 1.7029226
• Molar Refractivity: 73.4536 cm^3
• Polarizability: 28.915115 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.449

Product Information

• Purity: 95%