4-methoxy-N-(propan-2-yl)aniline - ≥95% , CAS No.16495-67-3

CAS: 16495-67-3 Cat. No.: M1072086 Molecular Weight: 165.24 EC Number: 803-211-3 PubChem CID: 2759498

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)NC1=CC=C(C=C1)OC
• IUPAC Name: 4-methoxy-N-propan-2-ylaniline
• InChIKey: ZVAXFKMPKLESSD-UHFFFAOYSA-N
• INCHI: 1S/C10H15NO/c1-8(2)11-9-4-6-10(12-3)7-5-9/h4-8,11H,1-3H3
• Isomeric SMILES: CC(C)NC1=CC=C(C=C1)OC
• PubChem CID: 2759498
• Molecular Weight: 165.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines
            • Level7 Phenylisopropylamines
              • Level8 Methoxyphenylisopropylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines - Phenylalkylamines - Phenylisopropylamines
• Direct Parent: Methoxyphenylisopropylamines
• Alternative Parents: Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Anisoles Secondary alkylarylamines Alkyl aryl ethers Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenylisopropylamine - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Ether - Secondary amine - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenylisopropylamines. These are organic aromatic compounds containing a 1-phenylpropan-2-amine substituted at one or more ring position with a methoxy 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 165.230 g/mol
• XLogP3: 2.700
• 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: 21.300 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