(R)-2-((4-Nitrophenethyl)amino)-1-phenylethanol - ≥98% , CAS No.223673-34-5

CAS: 223673-34-5 Cat. No.: A732661 Molecular Weight: 286.33 PubChem CID: 46193352

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)[N+](=O)[O-])O
• IUPAC Name: (1R)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethanol
• InChIKey: GXTZAIGFWQRDSQ-INIZCTEOSA-N
• INCHI: 1S/C16H18N2O3/c19-16(14-4-2-1-3-5-14)12-17-11-10-13-6-8-15(9-7-13)18(20)21/h1-9,16-17,19H,10-12H2/t16-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)[N+](=O)[O-])O
• Alternate CAS: 223673-34-5
• PubChem CID: 46193352
• Molecular Weight: 286.33

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: Phenethylamines Nitroaromatic compounds Aralkylamines Secondary alcohols 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenethylamine - Nitroaromatic compound - Aralkylamine - C-nitro compound - Secondary alcohol - 1,2-aminoalcohol - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary aliphatic amine - Organic oxoazanium - Secondary amine - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic alcohol - Organic nitrogen compound - Organic oxide - Organic zwitterion - Organic salt - Amine - 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: 286.330 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 286.132 Da
• Monoisotopic Mass: 286.132 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 305.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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