2-amino-2-methylpropanenitrile

• ChemBase ID: 11376
• Molecular Formular: C4H8N2
• Molecular Mass: 84.11972
• Monoisotopic Mass: 84.06874827
• SMILES: N#CC(N)(C)C
• Canonical SMILES: N#CC(N)(C)C
• InChI: InChI=1S/C4H8N2/c1-4(2,6)3-5/h6H2,1-2H3
• InChIKey: JQULXIOYDDCNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methylpropanenitrile
• IUPAC Traditional name: 2-amino-2-methylpropanenitrile
• Synonyms: 2-amino-2-methylpropanenitrile; 2-Amino-2-methylpropionitrile; 2-Cyanoisopropylamine; Aminodimethylacetonitrile; α-Amino-α-methylpropionitrile; α-Aminoisobutyronitrile; 2-Aminopropane-2-carbonitrile; 1-Cyano-1-methylethylamine; 2-Amino-2-cyanopropane

Database IDs

• CAS Number: 19355-69-2
• MDL Number: MFCD00043024
• PubChem SID: 160974683
• PubChem CID: 88022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.48835
• LogD (pH = 7.4): -0.20552164
• Log P: -0.087996565
• Molar Refractivity: 24.1899 cm^3
• Polarizability: 9.464999 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil
• Hydrophobicity(logP): -0.764

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

REFERENCES

• Oesterlin, R., et al.: J. Med. Chem., 20, 1068 (1977)
• Battmann, T., et al.: J. Steroid Biochem. Mol. Biol., 48, 55 (1977)