2-(3,5-Dimethylphenoxy)ethanamine , CAS No.26646-46-8

CAS: 26646-46-8 Cat. No.: D169153 Summenformel: C₁₀H₁₅NO Molekulargewicht: 165.23

Synonyms

AKOS000145950 | 2-(3,5-dimethylphenoxy)ethan-1-amine | SCHEMBL8195522 | 2-(3,5-DIMETHYLPHENOXY)-1-ETHANAMINE | NCGC00339247-01 | AB01331712-02 | EN300-58721 | 2-(3,5-dimethylphenoxy)ethylamine | 2-(3,5-Dimethyl-phenoxy)-ethylamine | MFCD04061702 | Oprea1_

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

AKOS000145950 | 2-(3,5-dimethylphenoxy)ethan-1-amine | SCHEMBL8195522 | 2-(3,5-DIMETHYLPHENOXY)-1-ETHANAMINE | NCGC00339247-01 | AB01331712-02 | EN300-58721 | 2-(3,5-dimethylphenoxy)ethylamine | 2-(3,5-Dimethyl-phenoxy)-ethylamine | MFCD04061702 | Oprea1_

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

CC1=CC(=CC(=C1)OCCN)C

IUPAC Name

2-(3,5-dimethylphenoxy)ethanamine

InChIKey

ZNNZYMKIVDOTPM-UHFFFAOYSA-N

INCHI

1S/C10H15NO/c1-8-5-9(2)7-10(6-8)12-4-3-11/h5-7H,3-4,11H2,1-2H3

Isomere SMILES

CC1=CC(=CC(=C1)OCCN)C

Molekulargewicht

165.23

Reaxy-Rn

2084004

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2084004&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: m-Xylenes Phenoxy compounds Alkyl aryl ethers Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ether - Xylene - M-xylene - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Amine - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 165.230 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 165.115 Da
• Monoisotopic Mass: 165.115 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 117.000
• 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