2-amino-2-methylbutanenitrile

• ChemBase ID: 293104
• Molecular Formular: C5H10N2
• Molecular Mass: 98.1463
• Monoisotopic Mass: 98.08439833
• SMILES: CCC(C)(N)C#N
• Canonical SMILES: CC(C#N)(CC)N
• InChI: InChI=1S/C5H10N2/c1-3-5(2,7)4-6/h3,7H2,1-2H3
• InChIKey: JCLSEQJEXYHVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methylbutanenitrile
• IUPAC Traditional name: 2-amino-2-methylbutanenitrile
• Synonyms: 2-Amino-2-methylbutanenitrile

Database IDs

• CAS Number: 4475-95-0
• MDL Number: MFCD09813645
• PubChem SID: 180678635
• PubChem CID: 15576830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0260031
• LogD (pH = 7.4): 0.30094725
• Log P: 0.43452585
• Molar Refractivity: 28.7139 cm^3
• Polarizability: 11.307113 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 98%