2-methyl-2-[(2-methylpropyl)amino]propanenitrile

• ChemBase ID: 65993
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: N#CC(NCC(C)C)(C)C
• Canonical SMILES: CC(CNC(C#N)(C)C)C
• InChI: InChI=1S/C8H16N2/c1-7(2)5-10-8(3,4)6-9/h7,10H,5H2,1-4H3
• InChIKey: IXICTGPBRRDJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(2-methylpropyl)amino]propanenitrile
• IUPAC Traditional name: 2-methyl-2-[(2-methylpropyl)amino]propanenitrile
• Synonyms: 2-Methyl-2-[(2-methylpropyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD10014464
• PubChem SID: 162031732
• PubChem CID: 28702595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.69615656
• LogD (pH = 7.4): 1.5530242
• Log P: 1.588887
• Molar Refractivity: 42.7087 cm^3
• Polarizability: 16.83952 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%