3-[(3,4-Dimethoxyphenethyl)Amino]Propanenitrile

Base Information

• Chemical Name: 3-[(3,4-Dimethoxyphenethyl)Amino]Propanenitrile
• CAS No.: 55982-97-3
• Molecular Formula: C13H18N2O2
• Molecular Weight: 234.29
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID90380500
• Wikidata: Q82170741
• Mol file: 55982-97-3.mol

Synonyms:55982-97-3;3-[(3,4-Dimethoxyphenethyl)Amino]Propanenitrile;3-[2-(3,4-dimethoxyphenyl)ethylamino]propanenitrile;3-{[2-(3,4-Dimethoxyphenyl)ethyl]-amino}propanenitrile;3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}propanenitrile;3-((3,4-Dimethoxyphenethyl)amino)propanenitrile;3-([2-(3,4-Dimethoxyphenyl)ethyl]amino)propanenitrile;SCHEMBL11739917;DTXSID90380500;ADBWWKCONMODJQ-UHFFFAOYSA-N;MFCD00121810;STK503350;AKOS005171521;LS-02003;CS-0326981;FT-0679102;3-(3,4-dimethoxyphenethylamino)propanenitrile;2-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-1-cyano-ethane;3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}propanenitrile, AldrichCPR

Chemical Property of 3-[(3,4-Dimethoxyphenethyl)Amino]Propanenitrile

Chemical Property:

• Vapor Pressure: 2.36E-06mmHg at 25°C
• Refractive Index: 1.511
• Boiling Point: 392°C at 760 mmHg
• Flash Point: 190.9°C
• PSA: 54.28000
• Density: 1.055g/cm³
• LogP: 2.14048
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 234.136827821
• Heavy Atom Count: 17
• Complexity: 249

Purity/Quality:

98%min ^*data from raw suppliers

3-{[2-(3,4-Dimethoxyphenyl)ethyl]-amino}propanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)CCNCCC#N)OC

Technology Process of 3-[(3,4-Dimethoxyphenethyl)Amino]Propanenitrile

There total 2 articles about 3-[(3,4-Dimethoxyphenethyl)Amino]Propanenitrile 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:

2-(3,4-dimethoxyphenyl)-ethylamine (120-20-7) + acrylonitrile (107-13-1,25014-41-9) → N-(3,4-dimethoxy-phenethyl)-β-alanine nitrile (55982-97-3)

Guidance literature:

Reference yield:

2-(3,4-dimethoxyphenyl)-ethylamine (120-20-7) + acrylonitrile (107-13-1,25014-41-9) → C16H21N3O2 + N-(3,4-dimethoxy-phenethyl)-β-alanine nitrile (55982-97-3)

Guidance literature:

In isopropyl alcohol; at 60 ℃; for 2.5h; Solvent; Inert atmosphere;

DOI:10.1021/op990005k

Reference yield:

N-(3,4-dimethoxy-phenethyl)-β-alanine nitrile (55982-97-3) → 2-benzenesulfonyl-10,11-dimethoxy-1,2,3,4,5,6,7,8-octahydro-benzo[g][1,5]diazecine (111327-74-3)

Guidance literature:

Multi-step reaction with 5 steps

1: aqueous Na₂CO₃

2: Raney nickel; dioxane; triethylamine / 120 - 130 °C / 88260.9 Torr

3: POCl₃; P₂O₅ / 130 °C / Behandeln des Reaktionsprodukts mit wss. HCl

4: NaBH₄

With 1,4-dioxane; sodium tetrahydroborate; phosphorus pentoxide; nickel; sodium carbonate; triethylamine; trichlorophosphate;

upstream raw materials:

2-(3,4-dimethoxyphenyl)-ethylamine

acrylonitrile

Downstream raw materials:

N-ethoxycarbonyl-N-(3,4-dimethoxy-phenethyl)-β-alanine nitrile

1-(3,4-dimethoxy-phenethyl)-hexahydro-pyrimidine

1-(3,4-dimethoxy-phenethyl)-tetrahydro-pyrimidin-2-one

N-(3,4-dimethoxy-phenethyl)-propanediyldiamine; dihydrochloride

Refernces

• 1、 -. "1,3-Dioxo-2-[(methoxyphenethyl-amino)-alkyl]-4,4-dimethyl-isoquinolines and salts thereof useful as hypotensive agents". . . Retrieved 2008/06/13.