N-(3-amino-2-methylphenyl)-2-(2-methoxyethoxy)acetamide

• ChemBase ID: 257147
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: c1(c(NC(=O)COCCOC)cccc1N)C
• Canonical SMILES: Cc1c(NC(=O)COCCOC)cccc1N
• InChI: InChI=1S/C12H18N2O3/c1-9-10(13)4-3-5-11(9)14-12(15)8-17-7-6-16-2/h3-5H,6-8,13H2,1-2H3,(H,14,15)
• InChIKey: KIFMGDTZUHSGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-2-(2-methoxyethoxy)acetamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-2-(2-methoxyethoxy)acetamide
• Synonyms: N-(3-amino-2-methylphenyl)-2-(2-methoxyethoxy)acetamide

Database IDs

• MDL Number: MFCD09816731
• PubChem SID: 164313057
• PubChem CID: 20114004

CALCULATED PROPERTIES

• Acid pKa: 13.068683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66556036
• LogD (pH = 7.4): 0.67424184
• Log P: 0.67435455
• Molar Refractivity: 68.1595 cm^3
• Polarizability: 25.039618 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): -0.548

Product Information

• Purity: 95%