2-[butyl(ethyl)amino]acetonitrile

• ChemBase ID: 107874
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: CCCCN(CC)CC#N
• Canonical SMILES: CCCCN(CC#N)CC
• InChI: InChI=1S/C8H16N2/c1-3-5-7-10(4-2)8-6-9/h3-5,7-8H2,1-2H3
• InChIKey: DSSUIROAYLGVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[butyl(ethyl)amino]acetonitrile
• IUPAC Traditional name: 2-[butyl(ethyl)amino]acetonitrile
• Synonyms: ETHYL-n-BUTYLAMINOACETONITRILE

Database IDs

• PubChem SID: 162106094
• PubChem CID: 231129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6663325
• LogD (pH = 7.4): 1.3828367
• Log P: 1.4068086
• Molar Refractivity: 43.6742 cm^3
• Polarizability: 16.83952 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205290

MP Biomedicals Rare Chemical collection