3-PHÉNOXYPHÉNÉTHYLAMINE , CAS No.51061-22-4

CAS: 51061-22-4 Cat. No.: P691829 Formule: C₁₅H₁₇NO Poids moléculaire: 227.31 PubChem CID: 207415

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

C1=CC=C(C=C1)COC2=CC=CC(=C2)CCN

IUPAC Name

2-(3-phenylmethoxyphenyl)ethanamine

InChIKey

STZMTXBXSFWOBA-UHFFFAOYSA-N

INCHI

1S/C15H17NO/c16-10-9-13-7-4-8-15(11-13)17-12-14-5-2-1-3-6-14/h1-8,11H,9-10,12,16H2

Isomères SMILES

C1=CC=C(C=C1)COC2=CC=CC(=C2)CCN

PubChem CID

207415

Poids moléculaire

227.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Phenoxy compounds Phenol ethers 2-arylethylamines Aralkylamines Alkyl aryl ethers Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - Phenoxy compound - 2-arylethylamine - Phenol ether - Aralkylamine - Alkyl aryl ether - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 227.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 227.131 Da
• Monoisotopic Mass: 227.131 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 201.000
• 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