3-[(3-methylbutyl)amino]propanenitrile

• ChemBase ID: 270352
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: N#CCCNCCC(C)C
• Canonical SMILES: N#CCCNCCC(C)C
• InChI: InChI=1S/C8H16N2/c1-8(2)4-7-10-6-3-5-9/h8,10H,3-4,6-7H2,1-2H3
• InChIKey: BHLQPHRYYFPHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methylbutyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(3-methylbutyl)amino]propanenitrile
• Synonyms: 3-[(3-methylbutyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD11166644
• PubChem SID: 164326262
• PubChem CID: 28728247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.416844
• LogD (pH = 7.4): 0.31012556
• Log P: 1.1909846
• Molar Refractivity: 42.8789 cm^3
• Polarizability: 16.83952 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.269

Product Information

• Purity: 95%