4-(Dibenzylamino)Butan-2-One - ≥96% , CAS No.26734-07-6

CAS: 26734-07-6 Cat. No.: B697110 PubChem CID: 282661

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC(=O)CCN(CC1=CC=CC=C1)CC2=CC=CC=C2
• IUPAC Name: 4-(dibenzylamino)butan-2-one
• InChIKey: UUVNGPGLPIICOR-UHFFFAOYSA-N
• INCHI: 1S/C18H21NO/c1-16(20)12-13-19(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11H,12-15H2,1H3
• Isomeric SMILES: CC(=O)CCN(CC1=CC=CC=C1)CC2=CC=CC=C2
• Alternate CAS: 26734-07-6
• PubChem CID: 282661
• NSC Number: 136461

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Beta-amino ketones Trialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Beta-aminoketone - Ketone - Tertiary amine - Tertiary aliphatic amine - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 267.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 267.162 Da
• Monoisotopic Mass: 267.162 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 257.000
• 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