N-(2,3-dimethylphenyl)-2-[(2-methoxyethyl)amino]acetamide hydrochloride

• ChemBase ID: 234247
• Molecular Formular: C13H21ClN2O2
• Molecular Mass: 272.77104
• Monoisotopic Mass: 272.1291556
• SMILES: c1(NC(=O)CNCCOC)c(c(ccc1)C)C.Cl
• Canonical SMILES: COCCNCC(=O)Nc1cccc(c1C)C.Cl
• InChI: InChI=1S/C13H20N2O2.ClH/c1-10-5-4-6-12(11(10)2)15-13(16)9-14-7-8-17-3;/h4-6,14H,7-9H2,1-3H3,(H,15,16);1H
• InChIKey: CAJOMGYJSAPEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-2-[(2-methoxyethyl)amino]acetamide hydrochloride
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-2-[(2-methoxyethyl)amino]acetamide hydrochloride
• Synonyms: N-(2,3-dimethylphenyl)-2-[(2-methoxyethyl)amino]acetamide hydrochloride

Database IDs

• MDL Number: MFCD07287312
• PubChem SID: 164290157
• PubChem CID: 16244735

CALCULATED PROPERTIES

• Acid pKa: 13.656472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6527519
• LogD (pH = 7.4): 1.0731319
• Log P: 1.6992741
• Molar Refractivity: 70.1812 cm^3
• Polarizability: 26.478487 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 214°C
• Hydrophobicity(logP): 1.039

Product Information

• Purity: 95%
• Salt Data: HCl