Tert-butyl 3-(4-bromoanilino)azetidine-1-carboxylate , CAS No.887579-54-6

CAS: 887579-54-6 Cat. No.: T933043 Molecular Weight: 327.220

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC(C1)NC2=CC=C(C=C2)Br
• IUPAC Name: tert-butyl 3-(4-bromoanilino)azetidine-1-carboxylate
• InChIKey: JTJFAPGRYSESIB-UHFFFAOYSA-N
• INCHI: 1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-8-12(9-17)16-11-6-4-10(15)5-7-11/h4-7,12,16H,8-9H2,1-3H3
• Molecular Weight: 327.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines
• Direct Parent: Phenylalkylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Bromobenzenes Azetidinecarboxylic acids Aryl bromides Carbamate esters Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Phenylalkylamine - Azetidinecarboxylic acid - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Aryl bromide - Aryl halide - Carbamic acid ester - Azetidine - Azacycle - Organoheterocyclic compound - Secondary amine - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Organobromide - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl 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: 327.220 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 326.063 Da
• Monoisotopic Mass: 326.063 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 316.000
• 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