2-[5-(Benzyloxy)-2-methyl-1H-indol-3-YL]ethanamine hydrochloride , CAS No.1147199-72-1

CAS: 1147199-72-1 Cat. No.: B1288072 Molecular Weight: 316.82 PubChem CID: 16495307

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(N1)C=CC(=C2)OCC3=CC=CC=C3)CCN.Cl
• IUPAC Name: 2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethanamine;hydrochloride
• InChIKey: FMWOWTNPQWIRQN-UHFFFAOYSA-N
• INCHI: 1S/C18H20N2O.ClH/c1-13-16(9-10-19)17-11-15(7-8-18(17)20-13)21-12-14-5-3-2-4-6-14;/h2-8,11,20H,9-10,12,19H2,1H3;1H
• Isomeric SMILES: CC1=C(C2=C(N1)C=CC(=C2)OCC3=CC=CC=C3)CCN.Cl
• PubChem CID: 16495307
• Molecular Weight: 316.82

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: 3-alkylindoles Phenol ethers 2-arylethylamines Aralkylamines Alkyl aryl ethers Substituted pyrroles Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Indole - 2-arylethylamine - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Ether - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Primary amine - Hydrochloride - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 316.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 316.134 Da
• Monoisotopic Mass: 316.134 Da
• Topological Polar Surface Area: 51.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 316.000
• 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: 2

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