bis(but-2-yn-1-yl)amine

• ChemBase ID: 11460
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: C(#CC)CNCC#CC
• Canonical SMILES: CC#CCNCC#CC
• InChI: InChI=1S/C8H11N/c1-3-5-7-9-8-6-4-2/h9H,7-8H2,1-2H3
• InChIKey: NSSUYRUVVPJZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(but-2-yn-1-yl)amine
• IUPAC Traditional name: bis(but-2-yn-1-yl)amine
• Synonyms: Di-but-2-ynyl-amine

Database IDs

• CAS Number: 53146-06-8
• MDL Number: MFCD03042782
• PubChem SID: 160974767
• PubChem CID: 3146901

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.45545745
• LogD (pH = 7.4): 1.2745943
• Log P: 1.9361478
• Molar Refractivity: 40.8554 cm^3
• Polarizability: 14.819138 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false