2-methyl-2-[(propan-2-yl)amino]propanenitrile

• ChemBase ID: 112925
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: N#CC(NC(C)C)(C)C
• Canonical SMILES: CC(NC(C#N)(C)C)C
• InChI: InChI=1S/C7H14N2/c1-6(2)9-7(3,4)5-8/h6,9H,1-4H3
• InChIKey: DIVFMQDYRZEDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(propan-2-yl)amino]propanenitrile
• IUPAC Traditional name: 2-(isopropylamino)-2-methylpropanenitrile
• Synonyms: 2-methyl-2-[(propan-2-yl)amino]propanenitrile; 2-(isopropylamino)-2-methylpropanenitrile

Database IDs

• CAS Number: 16256-47-6
• MDL Number: MFCD06357358
• PubChem SID: 162097864
• PubChem CID: 2507863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39117548
• LogD (pH = 7.4): 1.0948563
• Log P: 1.1179668
• Molar Refractivity: 38.1319 cm^3
• Polarizability: 14.99472 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: oil °C
• Hydrophobicity(logP): 0.415

Product Information

• Purity: >95%; 95%