[4-(dimethylamino)but-2-yn-1-yl]dimethylamine

• ChemBase ID: 109718
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: CN(C)CC#CCN(C)C
• Canonical SMILES: CN(CC#CCN(C)C)C
• InChI: InChI=1S/C8H16N2/c1-9(2)7-5-6-8-10(3)4/h7-8H2,1-4H3
• InChIKey: FFDFQBBNDKGBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dimethylamino)but-2-yn-1-yl]dimethylamine
• IUPAC Traditional name: [4-(dimethylamino)but-2-yn-1-yl]dimethylamine
• Synonyms: 1,4-bis(DIMETHYLAMINO)-2-BUTYNE

Database IDs

• CAS Number: 111-53-5
• EC Number: 203-880-6
• PubChem SID: 162090487
• PubChem CID: 66075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.554029
• LogD (pH = 7.4): -1.0533307
• Log P: 0.68265796
• Molar Refractivity: 46.5706 cm^3
• Polarizability: 17.445187 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: ER9595000

DETAILS

MP Biomedicals - 05212319

MP Biomedicals Rare Chemical collection