N-benzylbut-2-yn-1-amine

Base Information

• Chemical Name: N-benzylbut-2-yn-1-amine
• CAS No.: 4626-58-8
• Molecular Formula: C11H13 N
• Molecular Weight: 159.231
• Hs Code.: 2921499090
• DSSTox Substance ID: DTXSID90389255
• Nikkaji Number: J2.705.598B
• ChEMBL ID: CHEMBL1466424
• Mol file: 4626-58-8.mol

Synonyms:N-benzylbut-2-yn-1-amine;4626-58-8;Benzyl-but-2-ynyl-amine;BENZYLBUT-2-YNYLAMINE;N-(2-Butynyl)benzylamine;MLS000122128;SCHEMBL2996238;CHEMBL1466424;DTXSID90389255;BHHGWNJOOFCIGJ-UHFFFAOYSA-N;N-2-Butyn-1-ylbenzenemethanamine;HMS2365O06;BBL011123;STK802401;benzyl-but-2-ynyl-amine, AldrichCPR;AKOS000301160;SMR000119586;CS-0362462;FT-0704792

Chemical Property of N-benzylbut-2-yn-1-amine

Chemical Property:

• Vapor Pressure: 0.0238mmHg at 25°C
• Boiling Point: 248.8°Cat760mmHg
• PKA: 7.07±0.10(Predicted)
• Flash Point: 104.1°C
• PSA: 12.03000
• Density: g/cm³
• LogP: 2.19040
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 159.104799419
• Heavy Atom Count: 12
• Complexity: 166

Purity/Quality:

98%min ^*data from raw suppliers

Benzylbut-2-ynylamine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CC#CCNCC1=CC=CC=C1

Technology Process of N-benzylbut-2-yn-1-amine

There total 5 articles about N-benzylbut-2-yn-1-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: 92.0%

1-Bromo-2-butyne (3355-28-0) + benzylamine (100-46-9) → benzyl(but-2-yn-1-yl)amine (4626-58-8)

Guidance literature:

In toluene; at 20 ℃; for 14h;

DOI:10.1039/c5ob00356c

Reference yield: 71.0%

toluene-4-sulfonic acid but-2-ynyl ester (56563-37-2) + benzylamine (100-46-9) → benzyl(but-2-yn-1-yl)amine (4626-58-8)

Guidance literature:

In acetonitrile; for 3h; Ambient temperature;

DOI:10.1016/0040-4020(96)00638-2

Reference yield: 55.0%

benzyl-(3-bromo-2-methyl-allyl)-amine → benzyl(but-2-yn-1-yl)amine (4626-58-8) + 4-methyl-2-phenyl-2,5-dihydro-1H-pyrrole

Guidance literature:

With potassium hexamethylsilazane; In diethyl ether; toluene; at 20 ℃; for 2h;

DOI:10.1021/ol016603c

upstream raw materials:

1-Bromo-2-butyne

benzylamine

toluene-4-sulfonic acid but-2-ynyl ester

1-chloro-2-butyne

Downstream raw materials:

(Z)-3-benzyl-5-ethylidene-1,3-oxazolidin-2-one

Refernces

• 1、 Kuang, Lu,Ming, Peng,Wan, Chang-Feng,Chen, Jun-Min,Sheng, Shou-Ri. "One-pot, two-step synthesis of 7-methylene-1,5-piperazine-fused 1,2,3-triazoles". . p. 563 - 569. Retrieved 2020/11/19.
• 2、 Buzzetti, Luca,Puri??, Mikus,Greenwood, Phillip D. G.,Waser, Jerome. "Enantioselective Carboetherification/Hydrogenation for the Synthesis of Amino Alcohols via a Catalytically Formed Chiral Auxiliary". supporting information. p. 17334 - 17339. Retrieved 2020/11/02.