5-Methoxy-2-(propan-2-yl)aniline - ≥95% , CAS No.1050514-20-9

CAS: 1050514-20-9 Cat. No.: M1313455 Molecular Weight: 165.23 EC Number: 100-667-9 PubChem CID: 59338957

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1=C(C=C(C=C1)OC)N
• IUPAC Name: 5-methoxy-2-propan-2-ylaniline
• InChIKey: WTIAXJRUKTYPOX-UHFFFAOYSA-N
• INCHI: 1S/C10H15NO/c1-7(2)9-5-4-8(12-3)6-10(9)11/h4-7H,11H2,1-3H3
• Isomeric SMILES: CC(C)C1=C(C=C(C=C1)OC)N
• PubChem CID: 59338957
• Molecular Weight: 165.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cumene - Phenylpropane - Methoxyaniline - Aminophenyl ether - Methoxybenzene - Anisole - Aniline or substituted anilines - Phenol ether - Phenoxy compound - Alkyl aryl ether - Ether - Hydrocarbon derivative - Primary amine - Amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• 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: 165.230 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• 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: 136.000
• 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