3-(Dimethylamino)-1-(naphthalen-2-yl)propan-1-one hydrochloride - ≥97% , CAS No.2631-61-0

CAS: 2631-61-0 Cat. No.: D1048619 PubChem CID: 12345045

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C)CCC(=O)C1=CC2=CC=CC=C2C=C1.Cl
• IUPAC Name: 3-(dimethylamino)-1-naphthalen-2-ylpropan-1-one;hydrochloride
• InChIKey: LKGBZNXVOGIAGQ-UHFFFAOYSA-N
• INCHI: 1S/C15H17NO.ClH/c1-16(2)10-9-15(17)14-8-7-12-5-3-4-6-13(12)11-14;/h3-8,11H,9-10H2,1-2H3;1H
• Isomeric SMILES: CN(C)CCC(=O)C1=CC2=CC=CC=C2C=C1.Cl
• Alternate CAS: 2631-61-0
• PubChem CID: 12345045
• NSC Number: 12246

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Aryl alkyl ketones Beta-amino ketones Trialkylamines Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Aryl ketone - Aryl alkyl ketone - Beta-aminoketone - Ketone - Tertiary amine - Tertiary aliphatic amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic oxide - Hydrocarbon derivative - Hydrochloride - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 263.760 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 263.108 Da
• Monoisotopic Mass: 263.108 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 262.000
• 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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