2-(2H5)ethyl-3-methylpentanamide

• ChemBase ID: 179285
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: CCC(C(C(=O)N)CC)C
• Canonical SMILES: CCC(C(CC)C)C(=O)N
• InChI: InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)
• InChIKey: QRCJOCOSPZMDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₅)ethyl-3-methylpentanamide
• IUPAC Traditional name: 2-(^2H₅)ethyl-3-methylpentanamide
• Synonyms: 2-Ethyl-d5-3-methylpentan-amide; 2-Ethyl-d5-3-methylvaleramide; Valmethamide-d5; McN-X-181-d5; Axiquel-d5; Nirvanil-d5; Valnoctamide-d5

Database IDs

• PubChem SID: 164235195
• PubChem CID: 45040678

CALCULATED PROPERTIES

• Acid pKa: 17.088268
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8339574
• LogD (pH = 7.4): 1.8339589
• Log P: 1.8339589
• Molar Refractivity: 42.0189 cm^3
• Polarizability: 16.67138 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 110-112°C

DETAILS

Toronto Research Chemicals - V094502

Anxiolytic.

REFERENCES

• Bialer, M., et al.: Eur. J. Clin. Pharmacol., 38, 289 (1990)