2-(benzylamino)-N-(3-methoxyphenyl)acetamide hydrochloride

• ChemBase ID: 14476
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: c1(cc(ccc1)OC)NC(=O)CNCc1ccccc1.Cl
• Canonical SMILES: COc1cccc(c1)NC(=O)CNCc1ccccc1.Cl
• InChI: InChI=1S/C16H18N2O2.ClH/c1-20-15-9-5-8-14(10-15)18-16(19)12-17-11-13-6-3-2-4-7-13;/h2-10,17H,11-12H2,1H3,(H,18,19);1H
• InChIKey: UYDXYMABZHROLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-N-(3-methoxyphenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-(benzylamino)-N-(3-methoxyphenyl)acetamide hydrochloride
• Synonyms: 2-Benzylamino-N-(3-methoxy-phenyl)-acetamide hydrochloride

Database IDs

• MDL Number: MFCD06799792
• PubChem SID: 160977783
• PubChem CID: 23724382

CALCULATED PROPERTIES

• Acid pKa: 13.144215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31025898
• LogD (pH = 7.4): 1.4180784
• Log P: 2.2862086
• Molar Refractivity: 80.1311 cm^3
• Polarizability: 30.690748 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false