4-[bis(propan-2-yl)amino]butanenitrile

• ChemBase ID: 10702
• Molecular Formular: C10H20N2
• Molecular Mass: 168.2792
• Monoisotopic Mass: 168.16264865
• SMILES: N(CCCC#N)(C(C)C)C(C)C
• Canonical SMILES: N#CCCCN(C(C)C)C(C)C
• InChI: InChI=1S/C10H20N2/c1-9(2)12(10(3)4)8-6-5-7-11/h9-10H,5-6,8H2,1-4H3
• InChIKey: SWVUWKUFMMUEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(propan-2-yl)amino]butanenitrile
• IUPAC Traditional name: 4-(diisopropylamino)butanenitrile
• Synonyms: 4-(Diisopropylamino)butanenitrile; 4-(Diisopropylamino)butyronitrile; 4-DIISOPROPYLAMINOBUTYRONITRILE

Database IDs

• CAS Number: 13858-50-9
• MDL Number: MFCD00026377
• PubChem SID: 160974009
• PubChem CID: 83775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.635795
• LogD (pH = 7.4): -0.5503267
• Log P: 1.7985415
• Molar Refractivity: 52.8412 cm^3
• Polarizability: 20.530266 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05204040

MP Biomedicals Rare Chemical collection