5-MeO-NBpBrT , CAS No.155639-13-7

CAS: 155639-13-7 Cat. No.: M1247415 Peso molecular: 359.3

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: COC1=CC2=C(C=C1)NC=C2CCNCC3=CC=C(C=C3)Br
• IUPAC Name: N-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine
• InChIKey: XHLOUFPZLUULGI-UHFFFAOYSA-N
• INCHI: 1S/C18H19BrN2O/c1-22-16-6-7-18-17(10-16)14(12-21-18)8-9-20-11-13-2-4-15(19)5-3-13/h2-7,10,12,20-21H,8-9,11H2,1H3
• Peso molecular: 359.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: 3-alkylindoles Phenylmethylamines Benzylamines Anisoles Bromobenzenes Aralkylamines Alkyl aryl ethers Substituted pyrroles Aryl bromides Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Indole - Anisole - Benzylamine - Phenylmethylamine - Aralkylamine - Bromobenzene - Alkyl aryl ether - Halobenzene - Benzenoid - Aryl bromide - Aryl halide - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Ether - Secondary aliphatic amine - Secondary amine - Azacycle - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organopnictogen compound - Organobromide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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: 359.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 358.068 Da
• Monoisotopic Mass: 358.068 Da
• Topological Polar Surface Area: 37.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 333.000
• 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