N-[(5-methoxy-1H-indol-3-yl)methyl]-N-(2-phenylethyl)amine , CAS No.1114597-49-7

CAS: 1114597-49-7 Cat. No.: N1029325 Peso molecular: 280.36 PubChem CID: 25219438

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC2=C(C=C1)NC=C2CNCCC3=CC=CC=C3
• IUPAC Name: N-[(5-methoxy-1H-indol-3-yl)methyl]-2-phenylethanamine
• InChIKey: RPMBSELIDJQQMX-UHFFFAOYSA-N
• INCHI: 1S/C18H20N2O/c1-21-16-7-8-18-17(11-16)15(13-20-18)12-19-10-9-14-5-3-2-4-6-14/h2-8,11,13,19-20H,9-10,12H2,1H3
• Isómeros SMILES: COC1=CC2=C(C=C1)NC=C2CNCCC3=CC=CC=C3
• PubChem CID: 25219438
• Peso molecular: 280.36

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Phenethylamines Anisoles Aralkylamines Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Phenethylamine - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Ether - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 280.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 280.158 Da
• Monoisotopic Mass: 280.158 Da
• Topological Polar Surface Area: 37.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 304.000
• 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