(4-aminobut-2-yn-1-yl)diethylamine

• ChemBase ID: 117141
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: C(#CCN)CN(CC)CC
• Canonical SMILES: CCN(CC#CCN)CC
• InChI: InChI=1S/C8H16N2/c1-3-10(4-2)8-6-5-7-9/h3-4,7-9H2,1-2H3
• InChIKey: IGUGEIWRQTZQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobut-2-yn-1-yl)diethylamine
• IUPAC Traditional name: (4-aminobut-2-yn-1-yl)diethylamine
• Synonyms: N,N-diethylbut-2-yne-1,4-diamine dihydrochloride

Database IDs

• PubChem SID: 162107132
• PubChem CID: 12259571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.27872
• LogD (pH = 7.4): -2.1855595
• Log P: 0.58064556
• Molar Refractivity: 45.9985 cm^3
• Polarizability: 17.445187 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.679

Product Information

• Purity: 95+%
• Salt Data: 2 HCl