tert-Butyl 1-(2-aminophenyl)piperidin-4-ylcarbamate , CAS No.1023594-61-7

CAS: 1023594-61-7 Cat. No.: T993194 Molecular Weight: 291.390

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1CCN(CC1)C2=CC=CC=C2N
• IUPAC Name: tert-butyl N-[1-(2-aminophenyl)piperidin-4-yl]carbamate
• InChIKey: HXRKJMSOGBWAIK-UHFFFAOYSA-N
• INCHI: 1S/C16H25N3O2/c1-16(2,3)21-15(20)18-12-8-10-19(11-9-12)14-7-5-4-6-13(14)17/h4-7,12H,8-11,17H2,1-3H3,(H,18,20)
• Molecular Weight: 291.390

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: Dialkylarylamines Aniline and substituted anilines Carbamate esters Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Tertiary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - 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: 291.390 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 291.195 Da
• Monoisotopic Mass: 291.195 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 346.000
• 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