2-(2,3-dihydro-1H-indol-1-yl)ethan-1-amine dihydrochloride - ≥97% , CAS No.1181458-04-7

CAS: 1181458-04-7 Cat. No.: D1037231 Molecular Weight: 162.2323646 EC Number: 861-328-5 PubChem CID: 45791571

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(C2=CC=CC=C21)CCN.Cl.Cl
• IUPAC Name: 2-(2,3-dihydroindol-1-yl)ethanamine;dihydrochloride
• InChIKey: WMQJYMKHESNSME-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2.2ClH/c11-6-8-12-7-5-9-3-1-2-4-10(9)12;;/h1-4H,5-8,11H2;2*1H
• Isomeric SMILES: C1CN(C2=CC=CC=C21)CCN.Cl.Cl
• PubChem CID: 45791571
• Molecular Weight: 162.2323646

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Dialkylarylamines Aralkylamines Benzenoids Azacyclic compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Dialkylarylamine - Aralkylamine - Benzenoid - Tertiary amine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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: 235.150 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 234.069 Da
• Monoisotopic Mass: 234.069 Da
• Topological Polar Surface Area: 29.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 147.000
• 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: 3

XLogP3