4-(dimethylamino)butanenitrile

• ChemBase ID: 10704
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: N(CCCC#N)(C)C
• Canonical SMILES: N#CCCCN(C)C
• InChI: InChI=1S/C6H12N2/c1-8(2)6-4-3-5-7/h3-4,6H2,1-2H3
• InChIKey: HCLFLZTVKYHLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)butanenitrile
• IUPAC Traditional name: 4-(dimethylamino)butanenitrile
• Synonyms: 4-(Dimethylamino)butyronitrile; 4-(DiMethylaMino)butanenitrile

Database IDs

• CAS Number: 13989-82-7
• MDL Number: MFCD00019892
• PubChem SID: 160974011
• PubChem CID: 56430

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.748903
• LogD (pH = 7.4): -1.0336891
• Log P: 0.2517756
• Molar Refractivity: 34.5064 cm^3
• Polarizability: 13.150498 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85°C/ 25mm

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%