2-{[(4-Methoxyphenyl)methyl]amino}-2-methylpropanenitrile

Base Information

• Chemical Name: 2-{[(4-Methoxyphenyl)methyl]amino}-2-methylpropanenitrile
• CAS No.: 68220-83-7
• Molecular Formula: C₁₂H₁₆N₂O
• Molecular Weight: 204.272
• Hs Code.: 2926907090
• European Community (EC) Number: 692-779-4
• ChEMBL ID: CHEMBL4966835
• DSSTox Substance ID: DTXSID40497753
• Wikidata: Q82347490
• Mol file: 68220-83-7.mol

Synonyms:68220-83-7;2-{[(4-methoxyphenyl)methyl]amino}-2-methylpropanenitrile;2-((4-Methoxybenzyl)amino)-2-methylpropanenitrile;2-[(4-methoxyphenyl)methylamino]-2-methylpropanenitrile;CHEMBL4966835;DTXSID40497753;MFCD10014481;AKOS015991291;BG-0021;SB77862;CS-0364112

Chemical Property of 2-{[(4-Methoxyphenyl)methyl]amino}-2-methylpropanenitrile

Chemical Property:

• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 204.126263138
• Heavy Atom Count: 15
• Complexity: 233

Purity/Quality:

99% ^*data from raw suppliers

2-{[(4-Methoxyphenyl)methyl]amino}-2-methylpropanenitrile >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C#N)NCC1=CC=C(C=C1)OC

Technology Process of 2-{[(4-Methoxyphenyl)methyl]amino}-2-methylpropanenitrile

There total 1 articles about 2-{[(4-Methoxyphenyl)methyl]amino}-2-methylpropanenitrile 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: 99.0%

4-methoxy-benzylamine (2393-23-9) + 2-hydroxy-2-methylpropanenitrile (75-86-5) → 2-(4-methoxybenzylamino)-2-methylpropionitrile (68220-83-7)

Guidance literature:

In methanol; at 20 ℃; for 24h; Inert atmosphere;

DOI:10.1055/s-0030-1260811

Reference yield: 62.0%

3-(2-chloroethyl)cyclobutan-1-one (1169708-26-2) + 2-(4-methoxybenzylamino)-2-methylpropionitrile (68220-83-7) → 2-(4-methoxybenzyl)-2-azabicyclo[3.1.1]heptane-1-carbonitrile (1303997-28-5)

Guidance literature:

In acetonitrile; for 72h; Inert atmosphere; Reflux;

DOI:10.1055/s-0030-1260811

Reference yield:

2-(4-methoxybenzylamino)-2-methylpropionitrile (68220-83-7) → C-[2-(4-methoxybenzyl)-2-azabicyclo[3.1.1]hept-1-yl]-methylamine (1303997-83-2)

Guidance literature:

Multi-step reaction with 2 steps

1: acetonitrile / 72 h / Inert atmosphere; Reflux

2: lithium aluminium tetrahydride / tetrahydrofuran / -78 - 20 °C / Inert atmosphere

With lithium aluminium tetrahydride; In tetrahydrofuran; acetonitrile;

DOI:10.1055/s-0030-1260811

upstream raw materials:

4-methoxy-benzylamine

2-hydroxy-2-methylpropanenitrile

Downstream raw materials:

2-(4-methoxybenzyl)-2-azabicyclo[3.1.1]heptane-1-carbonitrile

C-[2-(4-methoxybenzyl)-2-azabicyclo[3.1.1]hept-1-yl]-methylamine

2-(4-methoxybenzyl)-2-azabicyclo[3.1.1]heptane-1-carboxylic acid hydrochloride

Refernces