3-aminobutanenitrile

• ChemBase ID: 265732
• Molecular Formular: C4H8N2
• Molecular Mass: 84.11972
• Monoisotopic Mass: 84.06874827
• SMILES: N#CCC(N)C
• Canonical SMILES: CC(CC#N)N
• InChI: InChI=1S/C4H8N2/c1-4(6)2-3-5/h4H,2,6H2,1H3
• InChIKey: PPBSMPOYVPZOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobutanenitrile
• IUPAC Traditional name: 3-aminobutanenitrile
• Synonyms: 3-aminobutanenitrile

Database IDs

• MDL Number: MFCD00047911
• PubChem SID: 164321642
• PubChem CID: 123366

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.888593
• LogD (pH = 7.4): -1.1993022
• Log P: -0.43593892
• Molar Refractivity: 24.1009 cm^3
• Polarizability: 9.464999 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.712

Product Information

• Purity: 95%