2-amino-2-methyl-4-(propan-2-yloxy)butanenitrile

• ChemBase ID: 284051
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N#CC(N)(CCOC(C)C)C
• Canonical SMILES: N#CC(CCOC(C)C)(N)C
• InChI: InChI=1S/C8H16N2O/c1-7(2)11-5-4-8(3,10)6-9/h7H,4-5,10H2,1-3H3
• InChIKey: MIGNBGGQKTZFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-4-(propan-2-yloxy)butanenitrile
• IUPAC Traditional name: 2-amino-4-isopropoxy-2-methylbutanenitrile
• Synonyms: 2-amino-2-methyl-4-(propan-2-yloxy)butanenitrile

Database IDs

• MDL Number: MFCD16135163
• PubChem SID: 180669582
• PubChem CID: 61896739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0474471
• LogD (pH = 7.4): 0.2268722
• Log P: 0.3415627
• Molar Refractivity: 44.5176 cm^3
• Polarizability: 17.524973 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.808

Product Information

• Purity: 95%