Benzenebutanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-

Base Information

• Chemical Name: Benzenebutanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-
• CAS No.: 105026-91-3
• Molecular Formula: C₁₈H₂₁NO₃
• Molecular Weight: 299.37
• DSSTox Substance ID: DTXSID60146918
• Nikkaji Number: J572.097D
• Wikidata: Q83011828
• ChEMBL ID: CHEMBL89848
• Mol file: 105026-91-3.mol

Synonyms:BRN 3403116;Benzenebutanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-;N-((4-Hydroxy-3-methoxyphenyl)methyl)benzenebutanamide;105026-91-3;CHEMBL89848;DTXSID60146918;LS-29296;N-(4-Hydroxy-3-methoxybenzyl)-4-phenylbutanamide

Chemical Property of Benzenebutanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-

Chemical Property:

• Vapor Pressure: 1.71E-12mmHg at 25°C
• Melting Point: 93-95 °C
• Boiling Point: 545.1°Cat760mmHg
• PKA: 9.76±0.20(Predicted)
• Flash Point: 283.5°C
• PSA: 62.05000
• Density: 1.147g/cm³
• LogP: 3.88020
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 299.15214353
• Heavy Atom Count: 22
• Complexity: 328

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)CNC(=O)CCCC2=CC=CC=C2)O

Technology Process of Benzenebutanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-

There total 3 articles about Benzenebutanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)- 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: 48.0%

Vanillylamin (1196-92-5) + phenylbutyric acid chloride (18496-54-3) → N-Vanillyl-4-phenylbutyramide (105026-91-3)

Guidance literature:

In diethyl ether; N,N-dimethyl-formamide; Ambient temperature;

DOI:10.1021/jm00070a002

Reference yield:

4-Phenylbutyric acid (1821-12-1) → N-Vanillyl-4-phenylbutyramide (105026-91-3)

Guidance literature:

Multi-step reaction with 2 steps

1: oxalyl chloride / 3 h

2: 48 percent / dimethylformamide; diethyl ether / Ambient temperature

With oxalyl dichloride; In diethyl ether; N,N-dimethyl-formamide;

DOI:10.1021/jm00070a002

Reference yield:

vanillin oxime (2874-33-1) → N-Vanillyl-4-phenylbutyramide (105026-91-3)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium; glacial acetic acid; alcohol / <30

With ethanol; sodium; acetic acid;

upstream raw materials:

Vanillylamin

phenylbutyric acid chloride

4-Phenylbutyric acid

vanillin oxime

Refernces