3-[(2H3)methylamino]propanenitrile

• ChemBase ID: 173271
• Molecular Formular: C4H8N2
• Molecular Mass: 84.11972
• Monoisotopic Mass: 84.06874827
• SMILES: N(CCC#N)C
• Canonical SMILES: CNCCC#N
• InChI: InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3
• InChIKey: UNIJBMUBHBAUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(^2H₃)methylamino]propanenitrile
• IUPAC Traditional name: 3-[(^2H₃)methylamino]propanenitrile
• Synonyms: β-(Methylamino)propionitrile-d3; N-Methyl-β-alaninenitrile-d3; N-(2-Cyanoethyl)-N-methylamine-d3; Methyl(2-cyanoethyl)amine-d3; 3-Methylaminopropiononitrile-d3; (3-Methyl-d3-amino)propionitrile

Database IDs

• CAS Number: 1216852-82-2
• PubChem SID: 164229181
• PubChem CID: 45039752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8104625
• LogD (pH = 7.4): -1.0805062
• Log P: -0.41993356
• Molar Refractivity: 24.4567 cm^3
• Polarizability: 9.464999 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator