1-(4-Methoxyphenyl)cyclohexan-1-amine , CAS No.125802-09-7

CAS: 125802-09-7 Cat. No.: M1308906 分子式: C₁₃H₁₉NO 分子量: 205.29 EC番号: 831-251-1 PubChem CID: 24273705

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: COC1=CC=C(C=C1)C2(CCCCC2)N
• IUPAC Name: 1-(4-methoxyphenyl)cyclohexan-1-amine
• InChIKey: CFTBUCKEQRAUOF-UHFFFAOYSA-N
• INCHI: 1S/C13H19NO/c1-15-12-7-5-11(6-8-12)13(14)9-3-2-4-10-13/h5-8H,2-4,9-10,14H2,1H3
• 異性体SMILES: COC1=CC=C(C=C1)C2(CCCCC2)N
• PubChem CID: 24273705
• 分子量: 205.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Cyclohexylamines Aralkylamines Alkyl aryl ethers Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Cyclohexylamine - Aralkylamine - Monocyclic benzene moiety - Ether - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Amine - Primary amine - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

化学的性質と物理的性質

• 分子量: 205.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 205.147 Da
• Monoisotopic Mass: 205.147 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 191.000
• 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