tert-Butyl (2-((4-chlorobenzyl)amino)ethyl)carbamate - ≥95% , CAS No.335059-94-4

CAS: 335059-94-4 Cat. No.: T1057777 Peso molecular: 284.79 PubChem CID: 67134877

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NCCNCC1=CC=C(C=C1)Cl
• IUPAC Name: tert-butyl N-[2-[(4-chlorophenyl)methylamino]ethyl]carbamate
• InChIKey: LVNZSMOJVQTZDJ-UHFFFAOYSA-N
• INCHI: 1S/C14H21ClN2O2/c1-14(2,3)19-13(18)17-9-8-16-10-11-4-6-12(15)7-5-11/h4-7,16H,8-10H2,1-3H3,(H,17,18)
• Isómeros SMILES: CC(C)(C)OC(=O)NCCNCC1=CC=C(C=C1)Cl
• PubChem CID: 67134877
• Peso molecular: 284.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Chlorobenzenes Aralkylamines Aryl chlorides Carbamate esters Dialkylamines Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - Carbamic acid ester - Secondary amine - Secondary aliphatic amine - Amine - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 284.780 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 284.129 Da
• Monoisotopic Mass: 284.129 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 271.000
• 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