2-[bis(2H5)ethylamino]acetonitrile

• ChemBase ID: 167298
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: C(N(CC)CC)C#N
• Canonical SMILES: CCN(CC#N)CC
• InChI: InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3
• InChIKey: LVPZSMIBSMMLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(^2H₅)ethylamino]acetonitrile
• IUPAC Traditional name: 2-[bis(^2H₅)ethylamino]acetonitrile
• Synonyms: N,N-Diethyl-d10-glycinonitrile; Diethyl-d10-aminoacetonitrile; N,N-Diethyl-d10-aminoacetonitrile; NSC 15878-d10; 2-(Diethylamino)acetonitrile-d10

Database IDs

• PubChem SID: 162261431
• PubChem CID: 45038996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.11708975
• LogD (pH = 7.4): 0.42569655
• Log P: 0.43971756
• Molar Refractivity: 34.5492 cm^3
• Polarizability: 13.150498 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Yellow Oil