4-Ethoxy-5-isopropyl-2-methyl-phenylamine hydrochloride , CAS No.473704-48-2

CAS: 473704-48-2 Cat. No.: E1027057 Molecular Weight: 229.75 PubChem CID: 2897272

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C(C(=C1)C)N)C(C)C.Cl
• IUPAC Name: 4-ethoxy-2-methyl-5-propan-2-ylaniline;hydrochloride
• InChIKey: RAMYSWCVFRNRLJ-UHFFFAOYSA-N
• INCHI: 1S/C12H19NO.ClH/c1-5-14-12-6-9(4)11(13)7-10(12)8(2)3;/h6-8H,5,13H2,1-4H3;1H
• Isomeric SMILES: CCOC1=C(C=C(C(=C1)C)N)C(C)C.Cl
• PubChem CID: 2897272
• Molecular Weight: 229.75

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Cumenes Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines Aminotoluenes Alkyl aryl ethers Primary amines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Cumene - Aminophenyl ether - Phenylpropane - Aminotoluene - Aniline or substituted anilines - Phenoxy compound - Phenol ether - Toluene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ether - Organic oxygen compound - Organonitrogen compound - Amine - Organooxygen compound - Primary amine - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 229.740 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 229.123 Da
• Monoisotopic Mass: 229.123 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 170.000
• 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: 2

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