3,5-Dichloro-4-(piperidin-1-yl)aniline , CAS No.147351-43-7

CAS: 147351-43-7 Cat. No.: D1249515 Molecular Weight: 245.14

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)C2=C(C=C(C=C2Cl)N)Cl
• IUPAC Name: 3,5-dichloro-4-piperidin-1-ylaniline
• InChIKey: CRDXXEBOXOCXCN-UHFFFAOYSA-N
• INCHI: 1S/C11H14Cl2N2/c12-9-6-8(14)7-10(13)11(9)15-4-2-1-3-5-15/h6-7H,1-5,14H2
• Molecular Weight: 245.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Dichlorobenzenes Dialkylarylamines Aniline and substituted anilines Aryl chlorides Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - 1,3-dichlorobenzene - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Tertiary amine - Azacycle - Primary amine - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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: 245.140 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 244.053 Da
• Monoisotopic Mass: 244.053 Da
• Topological Polar Surface Area: 29.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 195.000
• 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