3-(Benzylamino)propanenitrile - ≥95% , CAS No.706-03-6

CAS: 706-03-6 Cat. No.: B300485 Molecular Weight: 160.22 EC Number: 211-890-7

GRADE & PURITY ≥95%

Synonyms

3-(Benzylamino)propanenitrile|3-(Benzylamino)propionitrile|706-03-6|N-Benzyl-2-cyanoethylamine|Propanenitrile, 3-[(phenylmethyl)amino]-|MFCD00001955|Propanenitrile, 3-((phenylmethyl)amino)-|EINECS 211-890-7|AI3-20448|beta-cyanoethylbenzylamine|3-benzylami

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

3-(Benzylamino)propionitrile undergoes aza-type Michael reaction with 1-hydroxymethyl-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester under mild conditions.

3-(Benzylamino)propionitrile was used as starting reagent in the synthesis of:

· (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid, key chiral building block for synthesis of biologically active compounds

· 1-{[benzyl-(2-cyano-ethyl)-amino]-methyl}-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester

· 3-[benzyl-(3,5-dimethyl-pyrazol-1-ylmethyl)-amino]-propionitrile

Specifications

Synonyms

3-(Benzylamino)propanenitrile | 3-(Benzylamino)propionitrile | 706-03-6 | N-Benzyl-2-cyanoethylamine | Propanenitrile, 3-[(phenylmethyl)amino]- | MFCD00001955 | Propanenitrile, 3-((phenylmethyl)amino)- | EINECS 211-890-7 | AI3-20448 | beta-cyanoethylbenzylamine | 3-benzylami

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504754433
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754433
• Canonical Smiles: C1=CC=C(C=C1)CNCCC#N
• IUPAC Name: 3-(benzylamino)propanenitrile
• InChIKey: MWTGBAURSCEGSL-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,8-9H2
• Isomeric SMILES: C1=CC=C(C=C1)CNCCC#N
• Molecular Weight: 160.22
• Reaxy-Rn: 1940522
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1940522&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Nitriles Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - Secondary amine - Nitrile - Carbonitrile - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO.
• Refractive Index: 1.5308
• Molecular Weight: 160.220 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 160.1 Da
• Monoisotopic Mass: 160.1 Da
• Topological Polar Surface Area: 35.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1