3-(ethylamino)-2-methylpropanenitrile

• ChemBase ID: 257736
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: N#CC(CNCC)C
• Canonical SMILES: CC(C#N)CNCC
• InChI: InChI=1S/C6H12N2/c1-3-8-5-6(2)4-7/h6,8H,3,5H2,1-2H3
• InChIKey: MEMSLHNPBLAMRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylamino)-2-methylpropanenitrile
• IUPAC Traditional name: 3-(ethylamino)-2-methylpropanenitrile
• Synonyms: 3-(ethylamino)-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD11505532
• PubChem SID: 164313646
• PubChem CID: 21406123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0929615
• LogD (pH = 7.4): -0.36220348
• Log P: 0.47986066
• Molar Refractivity: 33.7798 cm^3
• Polarizability: 13.150498 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.121

Product Information

• Purity: 95%