Diethyl(1-propynyl)amine

Base Information

• Chemical Name: Diethyl(1-propynyl)amine
• CAS No.: 4231-35-0
• Molecular Formula: C7H13 N
• Molecular Weight: 111.187
• Hs Code.: 2921199090
• European Community (EC) Number: 224-185-4
• NSC Number: 116981
• DSSTox Substance ID: DTXSID60195128
• Nikkaji Number: J35.383C
• Wikidata: Q83067997
• Mol file: 4231-35-0.mol

Synonyms:Diethyl(1-propynyl)amine;4231-35-0;N,N-diethylprop-1-yn-1-amine;N,N-Diethyl-1-propynylamine;Propargyldiethylamine;(Diethylamino)propyne;Diethylamino-1-propyne;1-(Diethylamino)propylene;N,N-Diethyl-1-propynamine;1-(Diethylamino)-1-propyne;1-(N,N-Diethylamino)propyne;Diethylamine, N-1-propynyl-;1-(Diethylenamino)-1-propyne;N,N-Diethylaminopropyne;1-Propyn-1-amine, N,N-diethyl-;N-(1-Propynyl)diethylamine;Methyl(diethylamino)acetylene;NSC 116981;1-Propynylamine, N,N-diethyl-;EINECS 224-185-4;BRN 0605460;1-Propyn-1-amine, N,N-diethyl- (9CI);diethylaminopropyne;1-diethylaminopropyne;N,N-diethylpropynamine;1-(Diethylamino)propyne;N,N-(Diethylamino)propyne;SCHEMBL1566;1-Propynylamine,N-diethyl-;1-Propyn-1-amine,N-diethyl-;N,N-diethyl-1-propyne-1-amine;WLN: 2UU1N2&2;DTXSID60195128;PROPYNE,1-(DIETHYLAMINO);NSC116981;AKOS006278445;DIETHYL(PROP-1-YN-1-YL)AMINE;NSC-116981;LS-125797;FT-0717260

Chemical Property of Diethyl(1-propynyl)amine

Chemical Property:

• Vapor Pressure: 8.12mmHg at 25°C
• Refractive Index: 1.4409 (estimate)
• Boiling Point: 134.3°Cat760mmHg
• PKA: 8.50±0.70(Predicted)
• Flash Point: 38.7°C
• PSA: 3.24000
• Density: 0.825g/cm³
• LogP: 1.30900
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 111.104799419
• Heavy Atom Count: 8
• Complexity: 100

Purity/Quality:

97% ^*data from raw suppliers

N,N-DIETHYL-1-PROPYNYLAMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)C#CC
• General Description: **N,N-Diethyl-1-propynylamine** is a reactive alkyne that participates in insertion reactions with electrophilic tungsten benzylidene complexes, forming new metallacyclic structures. It serves as a useful reagent in organometallic chemistry, demonstrating the ability to insert its C≡C bond into metal-carbon double bonds, as evidenced by its reaction with (CO)5W=C(C6H4R-p)H to yield (CO)5W=C(NEt2)-C(Me)=C(C6H4R-p)H. Additionally, it has been employed in organic synthesis to introduce nitrogen-containing functional groups, such as in modifications of Pummerer's Ketone, where it facilitates the formation of amide derivatives. Its reactivity highlights its utility in both coordination chemistry and synthetic organic applications.

Technology Process of Diethyl(1-propynyl)amine

There total 7 articles about Diethyl(1-propynyl)amine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

1,4-dioxane (123-91-1,28347-88-8,28347-91-3,39449-24-6,54841-74-6) + bismuth (7440-69-9) + diethylamine (109-89-7) → methyl(diethylamino)acetylene (4231-35-0)

Guidance literature:

With paraformaldehyde; copper;

Reference yield: 76.0%

N,N-diethyl-2-propynylamine (4079-68-9,125678-52-6) → methyl(diethylamino)acetylene (4231-35-0)

Guidance literature:

With potassium tert-butylate; In dimethyl sulfoxide; at 50 ℃; for 0.666667h;

Reference yield:

N,N-diethyl-1,2,2-trichlorovinylamine (686-10-2) + methyl iodide (74-88-4) → methyl(diethylamino)acetylene (4231-35-0)

Guidance literature:

N,N-diethyl-1,2,2-trichlorovinylamine; With n-butyllithium; In tetrahydrofuran; hexane; at -10 - 20 ℃; for 1h; Inert atmosphere;

methyl iodide; With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; In tetrahydrofuran; hexane; for 1h; Inert atmosphere; Reflux;

DOI:10.1002/ejoc.202101235

upstream raw materials:

N,N-diethyl-1,2,2-trichlorovinylamine

methyl p-toluene sulfonate

N,N-diethyl-2-propynylamine

1,4-dioxane

Downstream raw materials:

(5-ethoxy-4-methyl-1,1-dioxo-1H-1λ⁶-benzo[f][1,2]thiazepin-3-yl)-diethyl-amine

(1,1-dioxo-4-methyl-5-phenyl-1H-1λ⁶-benzo[f]thiazepin-3-yl)-diethyl-amine

diethyl-(5-methyl-1,4-diphenyl-1,4-dihydro-pyrano[2,3-c]pyrazol-6-yl)-amine

4-(1-diethylamino-2-methyl-3-phenyl-allylidene)-2-phenyl-2,4-dihydro-pyrazol-3-one

Refernces

Reactions of alkynes with mononulear benzylidene complexes and with binuclear $um-benzylidene complexes of tungsten

10.1016/0304-5102(88)85100-9

The study investigates the reactions of benzylidene(pentacarbonyl)tungsten complexes, specifically (CO)5W=C(C6H4R-p)H (where R = H, Me), with various alkynes such as diethylaminopropyne (Et2NC2CMe) and 2-butyne. The benzylidene complexes act as highly reactive and electrophilic reagents. When reacting with diethylaminopropyne, the C≡C bond of the alkyne inserts into the W=C bond of the complex, forming a new complex (CO)5W=C(NEt2)-C(Me)=C(C6H4R-p)H. With 2-butyne, the reaction yields (CO)5W[MeC≡CMe] and various coupling products, but no polymerization occurs. However, when t-BuC≡CH is used in excess, rapid polymerization is observed, and a mechanism involving the initial formation of a vinylidene complex is proposed. The study also explores the thermolysis of terminal benzylidene complexes in inert solvents, which leads to the formation of benzylidene-bridged bis(pentacarbonyltungsten) complexes that can initiate the polymerization of 2-butyne. The research provides insights into the reactivity of benzylidene complexes and their potential as initiators for alkyne polymerization.

SOME CHEMICAL TRANSFORMATIONS OF PUMMERER'S KETONE

10.1016/S0040-4020(01)92063-0

The research aimed to explore chemical transformations of Pummerer's Ketone to synthesize molecules with simplified morphine structures, potentially leading to the development of analgesics with improved properties. The study focused on converting Pummerer's Ketone into compounds with nitrogen-bearing functions at the C-4 position, thereby approximating the morphine skeleton. The study concluded that certain conditions, such as the use of cerous chloride with NaBH4, could influence the selectivity of the reduction process. Additionally, the addition of N,N-diethylaminopropyne provided a successful route to introduce a nitrogen atom into the molecule, leading to the formation of an amide.

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