N-(2-hydroxyethyl)-N'-(4-methylphenyl)ethanediamide

• ChemBase ID: 57662
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(C(=O)NCCO)Nc1ccc(cc1)C
• Canonical SMILES: OCCNC(=O)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C11H14N2O3/c1-8-2-4-9(5-3-8)13-11(16)10(15)12-6-7-14/h2-5,14H,6-7H2,1H3,(H,12,15)(H,13,16)
• InChIKey: PJORHLSNLXSFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N'-(4-methylphenyl)ethanediamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N'-(4-methylphenyl)ethanediamide
• Synonyms: N-(2-Hydroxyethyl)-N'-(4-methylphenyl)-ethanediamide

Database IDs

• MDL Number: MFCD00712860
• PubChem SID: 162062425
• PubChem CID: 2248786

CALCULATED PROPERTIES

• Acid pKa: 11.418912
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.41060266
• LogD (pH = 7.4): 0.410564
• Log P: 0.41060317
• Molar Refractivity: 60.7683 cm^3
• Polarizability: 22.517265 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false