N-(1-hydroxybutan-2-yl)-N'-(4-methylphenyl)ethanediamide

• ChemBase ID: 57666
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(C(=O)NC(CO)CC)Nc1ccc(cc1)C
• Canonical SMILES: CCC(NC(=O)C(=O)Nc1ccc(cc1)C)CO
• InChI: InChI=1S/C13H18N2O3/c1-3-10(8-16)14-12(17)13(18)15-11-6-4-9(2)5-7-11/h4-7,10,16H,3,8H2,1-2H3,(H,14,17)(H,15,18)
• InChIKey: AZHSCRIVDIKZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-N'-(4-methylphenyl)ethanediamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-N'-(4-methylphenyl)ethanediamide
• Synonyms: N-[1-(Hydroxymethyl)propyl]-N'-(4-methylphenyl)-ethanediamide

Database IDs

• MDL Number: MFCD04367774
• PubChem SID: 162062429
• PubChem CID: 2954865

CALCULATED PROPERTIES

• Acid pKa: 11.413302
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3497001
• LogD (pH = 7.4): 1.349661
• Log P: 1.3497006
• Molar Refractivity: 69.7111 cm^3
• Polarizability: 26.184484 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false