2-[2-Methyl-5-(1-methylethyl)phenoxy]ethanamine , CAS No.26646-60-6

CAS: 26646-60-6 Cat. No.: M1355005 Peso molecular: 193.29 PubChem CID: 5312004

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)C(C)C)OCCN
• IUPAC Name: 2-(2-methyl-5-propan-2-ylphenoxy)ethanamine
• InChIKey: PXSOMQWMMNYHCT-UHFFFAOYSA-N
• INCHI: 1S/C12H19NO/c1-9(2)11-5-4-10(3)12(8-11)14-7-6-13/h4-5,8-9H,6-7,13H2,1-3H3
• Isómeros SMILES: CC1=C(C=C(C=C1)C(C)C)OCCN
• PubChem CID: 5312004
• Peso molecular: 193.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Cumenes Phenoxy compounds Phenol ethers Toluenes Alkyl aryl ethers Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Cumene - Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Benzenoid - Ether - Primary amine - Primary aliphatic amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic 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

Propiedades químicas y físicas

• Peso molecular: 193.280 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 193.147 Da
• Monoisotopic Mass: 193.147 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 158.000
• 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