3-Piperidin-1-ylmethyl-benzylamine

Base Information

• Chemical Name: 3-Piperidin-1-ylmethyl-benzylamine
• CAS No.: 91271-80-6
• Molecular Formula: C13H20 N2
• Molecular Weight: 204.315
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID50383315
• Mol file: 91271-80-6.mol

Synonyms:3-Piperidin-1-ylmethyl-benzylamine;91271-80-6;[3-(piperidin-1-ylmethyl)phenyl]methanamine;(3-(Piperidin-1-ylmethyl)phenyl)methanamine;1-[3-(piperidin-1-ylmethyl)phenyl]methanamine;{3-[(piperidin-1-yl)methyl]phenyl}methanamine;7-Acetylbenzofuran;SCHEMBL111526;DTXSID50383315;BMNFPARGJHNMAX-UHFFFAOYSA-N;STL414879;AKOS000137498;SB39852;3-Piperidin-1-ylmethyl)phenyl]methanamine;TS-01501;CS-0271827;FT-0694243;EN300-64264;3-piperidin-1-ylmethyl benzylamine, AldrichCPR

Chemical Property of 3-Piperidin-1-ylmethyl-benzylamine

Chemical Property:

• Vapor Pressure: 0.000503mmHg at 25°C
• Refractive Index: 1.57
• Boiling Point: 313.2°Cat760mmHg
• Flash Point: 131°C
• PSA: 29.26000
• Density: 1.043g/cm³
• LogP: 2.76940
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 204.162648646
• Heavy Atom Count: 15
• Complexity: 175

Purity/Quality:

98% ^*data from raw suppliers

3-Piperidin-1-ylmethyl-benzylamine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(CC1)CC2=CC=CC(=C2)CN
• Uses: 3-Piperidin-1-ylmethyl-benzylamine can be prepared as an HIV reverse transcriptase and to treat virus infections.

Technology Process of 3-Piperidin-1-ylmethyl-benzylamine

There total 4 articles about 3-Piperidin-1-ylmethyl-benzylamine 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:

ethyl (R)-3-(((tert-butylsulfinyl)amino)methyl)benzoate → (3-(piperidin-1-ylmethyl)phenyl)methylamine (91271-80-6)

Guidance literature:

Multi-step reaction with 4 steps

1: lithium hydroxide; water / tetrahydrofuran; ethanol

2: benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; 4-methyl-morpholine / N,N-dimethyl-formamide / Inert atmosphere

3: hydrogenchloride / water; 1,4-dioxane / 0.02 h / 20 °C

4: dimethylsulfide borane complex / tetrahydrofuran / 3 h / 75 °C / Inert atmosphere

With 4-methyl-morpholine; hydrogenchloride; dimethylsulfide borane complex; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; water; lithium hydroxide; In tetrahydrofuran; 1,4-dioxane; ethanol; water; N,N-dimethyl-formamide;

DOI:10.1021/acschemneuro.0c00693

Reference yield:

Methyl 3-formylbenzoate (52178-50-4) → (3-(piperidin-1-ylmethyl)phenyl)methylamine (91271-80-6)

Guidance literature:

Multi-step reaction with 5 steps

1.1: titanium(IV) tetraethanolate / tetrahydrofuran / 0 - 75 °C / Inert atmosphere

1.2: 2 h / -78 - 20 °C / Inert atmosphere

2.1: lithium hydroxide; water / tetrahydrofuran; ethanol

3.1: benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; 4-methyl-morpholine / N,N-dimethyl-formamide / Inert atmosphere

4.1: hydrogenchloride / water; 1,4-dioxane / 0.02 h / 20 °C

5.1: dimethylsulfide borane complex / tetrahydrofuran / 3 h / 75 °C / Inert atmosphere

With 4-methyl-morpholine; hydrogenchloride; titanium(IV) tetraethanolate; dimethylsulfide borane complex; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; water; lithium hydroxide; In tetrahydrofuran; 1,4-dioxane; ethanol; water; N,N-dimethyl-formamide;

DOI:10.1021/acschemneuro.0c00693

Reference yield:

C17H26N2O2S → (3-(piperidin-1-ylmethyl)phenyl)methylamine (91271-80-6)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride / water; 1,4-dioxane / 0.02 h / 20 °C

2: dimethylsulfide borane complex / tetrahydrofuran / 3 h / 75 °C / Inert atmosphere

With hydrogenchloride; dimethylsulfide borane complex; In tetrahydrofuran; 1,4-dioxane; water;

DOI:10.1021/acschemneuro.0c00693

upstream raw materials:

Methyl 3-formylbenzoate

Downstream raw materials:

4-chloro-6-(3-piperidin-1-ylmethyl-benzylamino)-2H-phthalazin-1-one

Refernces