3-[(3-Methylphenoxy)methyl]piperidine - ≥95% , CAS No.693764-34-0

CAS: 693764-34-0 Cat. No.: M1062829 Formule: C₁₃H₁₉NO Poids moléculaire: 205.3 PubChem CID: 18524093

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CC1=CC(=CC=C1)OCC2CCCNC2

IUPAC Name

3-[(3-methylphenoxy)methyl]piperidine

InChIKey

HBAOHEHNXIVPDG-UHFFFAOYSA-N

INCHI

1S/C13H19NO/c1-11-4-2-6-13(8-11)15-10-12-5-3-7-14-9-12/h2,4,6,8,12,14H,3,5,7,9-10H2,1H3

Isomères SMILES

CC1=CC(=CC=C1)OCC2CCCNC2

PubChem CID

18524093

Poids moléculaire

205.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Toluenes Alkyl aryl ethers Piperidines Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Piperidine - Secondary aliphatic amine - Ether - Azacycle - Secondary amine - Organoheterocyclic compound - Organonitrogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene 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

Propriétés chimiques et physiques

• Poids moléculaire: 205.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 205.147 Da
• Monoisotopic Mass: 205.147 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 183.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1