2-ethyl-2-(methylamino)butanenitrile

• ChemBase ID: 265428
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: N#CC(NC)(CC)CC
• Canonical SMILES: CCC(C#N)(NC)CC
• InChI: InChI=1S/C7H14N2/c1-4-7(5-2,6-8)9-3/h9H,4-5H2,1-3H3
• InChIKey: KTYMOYWATLKXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-(methylamino)butanenitrile
• IUPAC Traditional name: 2-ethyl-2-(methylamino)butanenitrile
• Synonyms: 2-ethyl-2-(methylamino)butanenitrile

Database IDs

• MDL Number: MFCD10694842
• PubChem SID: 164321338
• PubChem CID: 43115036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5674249
• LogD (pH = 7.4): 1.3597428
• Log P: 1.3896286
• Molar Refractivity: 38.0125 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

• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%