2-[bis(propan-2-yl)amino]acetonitrile

• ChemBase ID: 10700
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: N(CC#N)(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(C)C)CC#N)C
• InChI: InChI=1S/C8H16N2/c1-7(2)10(6-5-9)8(3)4/h7-8H,6H2,1-4H3
• InChIKey: KRHUHTLKXFFVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(propan-2-yl)amino]acetonitrile
• IUPAC Traditional name: 2-(diisopropylamino)acetonitrile
• Synonyms: DIISOPROPYLAMINOACETONITRILE; (Diisopropylamino)acetonitrile

Database IDs

• CAS Number: 54714-49-7; 19699-38-8
• MDL Number: MFCD00026373
• PubChem SID: 160974007
• PubChem CID: 231128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.25019068
• LogD (pH = 7.4): 1.2234911
• Log P: 1.2728676
• Molar Refractivity: 43.3868 cm^3
• Polarizability: 16.83952 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61°C-3/ 10mm

Safety Information

• Storage Warning: CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05202025

MP Biomedicals Rare Chemical collection