2-(2-(Dimethylamino)ethyl)-2，3-dihydro-1H-inden-1-one - ≥95% , CAS No.3409-21-0

CAS: 3409-21-0 Cat. No.: E725125 Molecular Weight: 203.28 EC Number: 700-600-9 PubChem CID: 10856582

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)CCC1CC2=CC=CC=C2C1=O
• IUPAC Name: 2-[2-(dimethylamino)ethyl]-2,3-dihydroinden-1-one
• InChIKey: XJKFCKOAHVBKLL-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO/c1-14(2)8-7-11-9-10-5-3-4-6-12(10)13(11)15/h3-6,11H,7-9H2,1-2H3
• Isomeric SMILES: CN(C)CCC1CC2=CC=CC=C2C1=O
• PubChem CID: 10856582
• Molecular Weight: 203.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Aryl alkyl ketones Aralkylamines Trialkylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Aryl alkyl ketone - Aryl ketone - Aralkylamine - Tertiary aliphatic amine - Tertiary amine - Ketone - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone group.
• 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: 203.280 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 203.131 Da
• Monoisotopic Mass: 203.131 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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