Tert-butyl 4-amino-3-nitrophenethylcarbamate , CAS No.159417-94-4

CAS: 159417-94-4 Cat. No.: T970337 PubChem CID: 10401466

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NCCC1=CC(=C(C=C1)N)[N+](=O)[O-]
• IUPAC Name: tert-butyl N-[2-(4-amino-3-nitrophenyl)ethyl]carbamate
• InChIKey: TZHWNHRCDXWGSF-UHFFFAOYSA-N
• INCHI: 1S/C13H19N3O4/c1-13(2,3)20-12(17)15-7-6-9-4-5-10(14)11(8-9)16(18)19/h4-5,8H,6-7,14H2,1-3H3,(H,15,17)
• Isomeric SMILES: CC(C)(C)OC(=O)NCCC1=CC(=C(C=C1)N)[N+](=O)[O-]
• PubChem CID: 10401466

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aniline and substituted anilines Carbamate esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Carbamic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 281.310 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 281.138 Da
• Monoisotopic Mass: 281.138 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 349.000
• 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