5-Methoxy-beta-methyltryptamine , CAS No.20731-70-8

CAS: 20731-70-8 Cat. No.: M1301937 Formule: C₁₂H₁₆N₂O Poids moléculaire: 204.27

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Specifications

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Noms et identifiants

• Sourires canoniques: CC(CN)C1=CNC2=C1C=C(C=C2)OC
• IUPAC Name: 2-(5-methoxy-1H-indol-3-yl)propan-1-amine
• InChIKey: PLKJXFPRSHOODN-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2O/c1-8(6-13)11-7-14-12-4-3-9(15-2)5-10(11)12/h3-5,7-8,14H,6,13H2,1-2H3
• Poids moléculaire: 204.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Anisoles Aralkylamines Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Anisole - Alkyl aryl ether - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Ether - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 204.270 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 204.126 Da
• Monoisotopic Mass: 204.126 Da
• Topological Polar Surface Area: 51.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 210.000
• 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