GRADE & PURITY ≥98%

Synonyms

SY049987 | UPCMLD0ENAT5666665:001 | Cambridge id 5107549 | 11J-507S | AB00274972-04 | N-(4-methoxyphenyl)benzylamine | EN300-18194 | STK874207 | 4-Methylbenzene-1-sulfonic acid--benzyl beta-alaninate (1/1) | HMS1577N01 | 2,2'-((DIBUTYLSTANNYLENE)BIS(THIO)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY049987 | UPCMLD0ENAT5666665:001 | Cambridge id 5107549 | 11J-507S | AB00274972-04 | N-(4-methoxyphenyl)benzylamine | EN300-18194 | STK874207 | 4-Methylbenzene-1-sulfonic acid--benzyl beta-alaninate (1/1) | HMS1577N01 | 2, 2'-((DIBUTYLSTANNYLENE)BIS(THIO)

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759028
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759028
• Canonical Smiles: COC1=CC=C(C=C1)NCC2=CC=CC=C2
• IUPAC Name: N-benzyl-4-methoxyaniline
• InChIKey: LIJJGMDKVVOEFT-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO/c1-16-14-9-7-13(8-10-14)15-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)NCC2=CC=CC=C2
• Molecular Weight: 213.28
• Beilstein: 13(2)232
• Reaxy-Rn: 1877781
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1877781&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: Phenylbenzamines
• Alternative Parents: Methoxyanilines Aminophenyl ethers Phenylalkylamines Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Secondary alkylarylamines Alkyl aryl ethers Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Benzylamine - Phenol ether - Methoxybenzene - Phenylalkylamine - Aniline or substituted anilines - Alkyl aryl ether - Aralkylamine - Secondary aliphatic/aromatic amine - Ether - Secondary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

Associated Targets(non-human)

L929 (3802 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

• Boil Point(°C): 238°C/32mmHg(lit.)
• Melt Point(°C): 46.0 - 50.0 °C
• Molecular Weight: 213.270 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 213.115 Da
• Monoisotopic Mass: 213.115 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 181.000
• 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

References

1. Wenfeng Zhao, Xiaoping Chi, Hu Li, Jian He, Jingxuan Long, Yufei Xu, Song Yang.  (2018)  Eco-friendly acetylcholine-carboxylate bio-ionic liquids for controllable N-methylation and N-formylation using ambient CO2 at low temperatures.  GREEN CHEMISTRY,  21  (3): (567-577).  [PMID:] [10.1039/C8GC03549K]