N-Benzyl-N-ethylaniline - ≥98% , CAS No.92-59-1

CAS: 92-59-1 Cat. No.: B104013 Molecular Weight: 211.3 Beilstein Registry Number: 2099852 EC Number: 202-169-8

GRADE & PURITY ≥98%

Synonyms

N-Phenyl-N-ethylbenzylamine | EN300-18363 | N-ETHYL-N-BENZYLANILINE | N-ethyl-N-benzyl-aniline | W-100279 | N-Ethyl-N-benzylaniline [UN2274] [Poison] | SCHEMBL179996 | UN 2274 | 9E1613V4RO | MLS001050175 | N-Ethyl-N-phenylbenzenemethanamine | BS-42307 |

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

N-Phenyl-N-ethylbenzylamine | EN300-18363 | N-ETHYL-N-BENZYLANILINE | N-ethyl-N-benzyl-aniline | W-100279 | N-Ethyl-N-benzylaniline [UN2274] [Poison] | SCHEMBL179996 | UN 2274 | 9E1613V4RO | MLS001050175 | N-Ethyl-N-phenylbenzenemethanamine | BS-42307 |

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

FedEx DG Service

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180283
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180283
• Canonical Smiles: CCN(CC1=CC=CC=C1)C2=CC=CC=C2
• IUPAC Name: N-benzyl-N-ethylaniline
• InChIKey: HSZCJVZRHXPCIA-UHFFFAOYSA-N
• INCHI: 1S/C15H17N/c1-2-16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
• Isomeric SMILES: CCN(CC1=CC=CC=C1)C2=CC=CC=C2
• WGK Germany: 2
• UN Number: 2274
• Packing Group: III
• Molecular Weight: 211.3
• Beilstein: 2099852
• Reaxy-Rn: 2099852
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2099852&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: Dialkylarylamines Benzylamines Aniline and substituted anilines Aralkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzylamine - Aralkylamine - Tertiary 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 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)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

Discover Target: RAPGEF4

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Refractive Index: 1.595
• Flash Point(°F): 314.6 °F
• Flash Point(°C): 157 °C
• Boil Point(°C): 163-164°C
• Melt Point(°C): 34-36°C
• Molecular Weight: 211.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 211.136 Da
• Monoisotopic Mass: 211.136 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 178.000
• 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. Jing Su, Liuyang Wang, Qixin Lu, Min Li, Yu Guan, Chunxia Wang, Shaohai Fu.  (2022)  Alkali resistance mechanism of cyano-containing heterocyclic disperse dyes.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2022.133438]

2. Min Li, Wujun Ma, Liping Zhang, Christiana Agbo, Shaohai Fu.  (2016)  Investigation from Synthesis to Crystal Structure to Application of Ecofriendly Disperse Dyes on One-Step Dyeing of PET Fabric.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.6b02100]