tert-Butyl 4-((2-amino-4-chlorophenyl)amino)piperidine-1-carboxylate , CAS No.1429415-80-4

CAS: 1429415-80-4 Cat. No.: T964179 Molecular Weight: 325.830

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)NC2=C(C=C(C=C2)Cl)N
• IUPAC Name: tert-butyl 4-(2-amino-4-chloroanilino)piperidine-1-carboxylate
• InChIKey: VRAGYUCQMRISHW-UHFFFAOYSA-N
• INCHI: 1S/C16H24ClN3O2/c1-16(2,3)22-15(21)20-8-6-12(7-9-20)19-14-5-4-11(17)10-13(14)18/h4-5,10,12,19H,6-9,18H2,1-3H3
• Molecular Weight: 325.830

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Chlorobenzenes Aminopiperidines Aryl chlorides Carbamate esters Azacyclic compounds Primary amines Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Aniline or substituted anilines - Phenylalkylamine - 4-aminopiperidine - Chlorobenzene - Secondary aliphatic/aromatic amine - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Azacycle - Secondary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Primary amine - Organic oxide - Carbonyl group - Amine - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid 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: 325.830 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 325.156 Da
• Monoisotopic Mass: 325.156 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 378.000
• 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