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4-PHENOXY-BENZENEETHANAMINE - ≥97%, high purity , CAS No.118468-18-1
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Diphenylethers
Intermediate Tree Nodes
Not available
Direct Parent
Diphenylethers
Alternative Parents
Diarylethers Phenethylamines Phenoxy compounds Phenol ethers 2-arylethylamines Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Diphenylether - Diaryl ether - Phenethylamine - Phenoxy compound - 2-arylethylamine - Phenol ether - Aralkylamine - Ether - Amine - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-(4-phenoxyphenyl)ethanamine
INCHI
InChI=1S/C14H15NO/c15-11-10-12-6-8-14(9-7-12)16-13-4-2-1-3-5-13/h1-9H,10-11,15H2
InChIKey
JNHPLGDXCJAUBX-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)OC2=CC=C(C=C2)CCN
Isomeric SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)CCN
PubChem CID
145535
Molecular Weight
213.28
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Boil Point(°C)
125/1mm
Molecular Weight
213.270 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
4
Exact Mass
213.115 Da
Monoisotopic Mass
213.115 Da
Topological Polar Surface Area
35.300 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
181.000
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
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