2-[(3,4-Dimethoxybenzyl)amino]-1-(4-fluorophenyl)-1-phenyl-1-ethanol , CAS No.338771-55-4

CAS: 338771-55-4 Cat. No.: D1261597 Peso molecular: 381.45 PubChem CID: 3844983

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)CNCC(C2=CC=CC=C2)(C3=CC=C(C=C3)F)O)OC
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-fluorophenyl)-1-phenylethanol
• InChIKey: JOQQELNVRZHHMD-UHFFFAOYSA-N
• INCHI: 1S/C23H24FNO3/c1-27-21-13-8-17(14-22(21)28-2)15-25-16-23(26,18-6-4-3-5-7-18)19-9-11-20(24)12-10-19/h3-14,25-26H,15-16H2,1-2H3
• Isómeros SMILES: COC1=C(C=C(C=C1)CNCC(C2=CC=CC=C2)(C3=CC=C(C=C3)F)O)OC
• PubChem CID: 3844983
• Peso molecular: 381.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Dimethoxybenzenes Phenylmethylamines Phenoxy compounds Benzylamines Anisoles Fluorobenzenes Aralkylamines Alkyl aryl ethers Aryl fluorides Tertiary alcohols 1,2-aminoalcohols Dialkylamines Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Dimethoxybenzene - O-dimethoxybenzene - Benzylamine - Phenol ether - Phenylmethylamine - Phenoxy compound - Methoxybenzene - Anisole - Halobenzene - Fluorobenzene - Aralkylamine - Alkyl aryl ether - Aryl halide - Aryl fluoride - Tertiary alcohol - 1,2-aminoalcohol - Secondary amine - Secondary aliphatic amine - Ether - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 381.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 381.174 Da
• Monoisotopic Mass: 381.174 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 451.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1