N-Methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl]phenylethylamine - ≥97% , CAS No.115287-37-1

CAS: 115287-37-1 Cat. No.: N138058 Peso molecular: 345.36 Número EC: 601-352-3

GRADE & PURITY ≥97%

Synonyms

N-methyl-N-(2-(4-nitrophenoxy)ethyl)-2-(4-nitrophenyl)ethyl) | BCP10985 | J-003277 | N-Methyl-2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethan-1-amine | N-Methyl-N-(2-(4-nitrophenoxy)ethyl)-2-(4-nitrophenyl)ethanamine | N-methyl-N-[2-(4-nitrophenoxy)eth

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

N-methyl-N-(2-(4-nitrophenoxy)ethyl)-2-(4-nitrophenyl)ethyl) | BCP10985 | J-003277 | N-Methyl-2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethan-1-amine | N-Methyl-N-(2-(4-nitrophenoxy)ethyl)-2-(4-nitrophenyl)ethanamine | N-methyl-N-[2-(4-nitrophenoxy)eth

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488198708
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198708
• Sonrisas canónicas: CN(CCC1=CC=C(C=C1)[N+](=O)[O-])CCOC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: N-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine
• InChIKey: BDCVRCLAXLOSLH-UHFFFAOYSA-N
• INCHI: 1S/C17H19N3O5/c1-18(11-10-14-2-4-15(5-3-14)19(21)22)12-13-25-17-8-6-16(7-9-17)20(23)24/h2-9H,10-13H2,1H3
• Isómeros SMILES: CN(CCC1=CC=C(C=C1)[N+](=O)[O-])CCOC2=CC=C(C=C2)[N+](=O)[O-]
• Peso molecular: 345.36
• Reaxy-Rn: 3565690
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3565690&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Phenethylamines Phenoxy compounds Phenol ethers Nitroaromatic compounds Aralkylamines Alkyl aryl ethers Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenethylamine - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Aralkylamine - C-nitro compound - Organic nitro compound - Tertiary aliphatic amine - Tertiary amine - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Amine - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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

Objetivos asociados (humanos)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (2 Activities)

Discover Target: KCNH2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Chloroform, Dichloromethane, Ethyl Acetate and Methanol
• Punto de fusión (°C): 72 °C
• Peso molecular: 345.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 345.132 Da
• Monoisotopic Mass: 345.132 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 421.000
• 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