(1R,2R)-2-(Aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-OL , CAS No.931115-27-4

CAS: 931115-27-4 Cat. No.: R1252465 Peso molecular: 235.32 PubChem CID: 10105488

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC(=C1)C2(CCCCC2CN)O
• IUPAC Name: (1R,2R)-2-(aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-ol
• InChIKey: QNPPIKMBCJUUTG-OCCSQVGLSA-N
• INCHI: 1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3/t12-,14+/m1/s1
• Isómeros SMILES: COC1=CC=CC(=C1)[C@]2(CCCC[C@@H]2CN)O
• PubChem CID: 10105488
• Peso molecular: 235.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Cyclohexanols Aralkylamines Alkyl aryl ethers Tertiary alcohols Cyclic alcohols and derivatives Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Cyclohexanol - Aralkylamine - Monocyclic benzene moiety - Tertiary alcohol - Cyclic alcohol - Ether - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organopnictogen compound - Alcohol - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 235.320 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 235.157 Da
• Monoisotopic Mass: 235.157 Da
• Topological Polar Surface Area: 55.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 246.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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