4-(Dibenzylamino)cyclohexanone hydrochloride - ≥95% , CAS No.1416352-02-7

CAS: 1416352-02-7 Cat. No.: D190864 Molecular Weight: 329.86 PubChem CID: 66570716

GRADE & PURITY ≥95%

Synonyms

AKOS015999479 | 1416352-02-7 | 4-(Dibenzylamino)cyclohexanonehydrochloride | 4-(Dibenzylamino)cyclohexanone hydrochloride | A885631 | DS-2019 | 4-(dibenzylamino)cyclohexan-1-one;hydrochloride | C20H24ClNO | MFCD22421636 | 4-(dibenzylamino)cyclohexan-1-one

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015999479 | 1416352-02-7 | 4-(Dibenzylamino)cyclohexanonehydrochloride | 4-(Dibenzylamino)cyclohexanone hydrochloride | A885631 | DS-2019 | 4-(dibenzylamino)cyclohexan-1-one;hydrochloride | C20H24ClNO | MFCD22421636 | 4-(dibenzylamino)cyclohexan-1-one

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(=O)CCC1N(CC2=CC=CC=C2)CC3=CC=CC=C3.Cl
• IUPAC Name: 4-(dibenzylamino)cyclohexan-1-one;hydrochloride
• InChIKey: TUTOCKYAXGAJTC-UHFFFAOYSA-N
• INCHI: 1S/C20H23NO.ClH/c22-20-13-11-19(12-14-20)21(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18;/h1-10,19H,11-16H2;1H
• Isomeric SMILES: C1CC(=O)CCC1N(CC2=CC=CC=C2)CC3=CC=CC=C3.Cl
• PubChem CID: 66570716
• Molecular Weight: 329.86

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 Trialkylamines Cyclic ketones Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Ketone - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxide - Hydrochloride - Hydrocarbon derivative - 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: 329.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 329.155 Da
• Monoisotopic Mass: 329.155 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 312.000
• 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

XLogP3

References

1. Hongyun Zhang, Ying Xia, Mingpeng Zhou, Jianyong Zheng, Zhao Wang, Yinjun Zhang.  (2019)  Purification and characterization of a thermoalkaliphilic esterase from Bacillus cereus WZZ006 for enantioselective resolution of indoxacarb intermediate.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:31430490] [10.1016/j.ijbiomac.2019.08.140]