N-[(3-Phenyl-1,2,4-oxadiazol-5-YL)methyl]-2-propanamine

Base Information

• Chemical Name: N-[(3-Phenyl-1,2,4-oxadiazol-5-YL)methyl]-2-propanamine
• CAS No.: 91643-11-7
• Molecular Formula: C12H15N3O
• Molecular Weight: 217.271
• DSSTox Substance ID: DTXSID20359300
• Wikidata: Q82140459
• Mol file: 91643-11-7.mol

Synonyms:91643-11-7;N-[(3-PHENYL-1,2,4-OXADIAZOL-5-YL)METHYL]-2-PROPANAMINE;N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine;N-((3-Phenyl-1,2,4-oxadiazol-5-yl)methyl)propan-2-amine;CHEMBRDG-BB 7848397;SCHEMBL12612385;DTXSID20359300;VJZJKBVSVGMIGW-UHFFFAOYSA-N;MFCD05790338;AKOS008944231;BS-36433;Isopropyl-(3-phenyl-[1,2,4]oxadiazol-5-ylmethyl)-amine

Chemical Property of N-[(3-Phenyl-1,2,4-oxadiazol-5-YL)methyl]-2-propanamine

Chemical Property:

• Vapor Pressure: 9.61E-05mmHg at 25°C
• Boiling Point: 338.8°C at 760 mmHg
• Flash Point: 158.7°C
• PSA: 50.95000
• Density: 1.091g/cm³
• LogP: 2.62550
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 217.121512110
• Heavy Atom Count: 16
• Complexity: 204

Purity/Quality:

98% ^*data from raw suppliers

N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-propanamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)NCC1=NC(=NO1)C2=CC=CC=C2

Technology Process of N-[(3-Phenyl-1,2,4-oxadiazol-5-YL)methyl]-2-propanamine

There total 5 articles about N-[(3-Phenyl-1,2,4-oxadiazol-5-YL)methyl]-2-propanamine 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: 98.0%

isopropylamine (75-31-0) + 5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole (1822-94-2) → isopropyl-[(3-phenyl-[1,2,4]oxadiazol-5-yl)methyl]amine (91643-11-7)

Guidance literature:

With potassium carbonate; In acetonitrile; for 0.5h; Reflux;

DOI:10.1021/jm400221d

Reference yield: 98.0%

→ isopropyl-[(3-phenyl-[1,2,4]oxadiazol-5-yl)methyl]amine (91643-11-7)

Guidance literature:

Reference yield:

N-hydroxyl-benzamidine (613-92-3) → isopropyl-[(3-phenyl-[1,2,4]oxadiazol-5-yl)methyl]amine (91643-11-7)

Guidance literature:

Multi-step reaction with 3 steps

1: acetone / 0.5 h / 20 °C

2: toluene / 2 h / Reflux; Molecular sieve

3: potassium carbonate / acetonitrile / 0.5 h / Reflux

With potassium carbonate; In acetone; toluene; acetonitrile;

DOI:10.1021/jm400221d

upstream raw materials:

isopropylamine

5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole

N-chloroacetoxy-benzamidine

N-hydroxyl-benzamidine

Downstream raw materials:

N-isopropyl-2-chloro-N-((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)acetamide

1-isopropyl-3-(4-methylbenzyl)-1-((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)urea

2-(4-hydroxyphenoxy)-N-isopropyl-N-((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)acetamide

2-(4-ethylphenoxy)-N-isopropyl-N-((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)acetamide