2-methyl-2-(propylamino)propanenitrile

• ChemBase ID: 112926
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: N#CC(NCCC)(C)C
• Canonical SMILES: CCCNC(C#N)(C)C
• InChI: InChI=1S/C7H14N2/c1-4-5-9-7(2,3)6-8/h9H,4-5H2,1-3H3
• InChIKey: GBHLFBASZRNXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(propylamino)propanenitrile
• IUPAC Traditional name: 2-methyl-2-(propylamino)propanenitrile
• Synonyms: 2-methyl-2-(propylamino)propanenitrile

Database IDs

• CAS Number: 23441-00-1
• MDL Number: MFCD10014461
• PubChem SID: 162097865
• PubChem CID: 12724400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45565808
• LogD (pH = 7.4): 1.1980295
• Log P: 1.2239141
• Molar Refractivity: 38.2371 cm^3
• Polarizability: 14.99472 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: oil °C

Product Information

• Purity: >95%