1-(2-Methoxyphenyl)-1,4-diazepane - ≥97% , CAS No.152943-97-0

CAS: 152943-97-0 Cat. No.: M1041976 Molecular Weight: 206.280 EC Number: 974-551-9

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1N2CCCNCC2
• IUPAC Name: 1-(2-methoxyphenyl)-1,4-diazepane
• InChIKey: AOVWBCZPFUFQJU-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O/c1-15-12-6-3-2-5-11(12)14-9-4-7-13-8-10-14/h2-3,5-6,13H,4,7-10H2,1H3
• Molecular Weight: 206.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Aminophenyl ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Aminophenyl ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Alkyl aryl ethers 1,4-diazepanes Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methoxyaniline - Aminophenyl ether - Anisole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Phenoxy compound - 1,4-diazepane - Diazepane - Alkyl aryl ether - Monocyclic benzene moiety - Tertiary amine - Azacycle - Secondary aliphatic amine - Organoheterocyclic compound - Ether - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the 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

Chemical and Physical Properties

• Molecular Weight: 206.280 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 206.142 Da
• Monoisotopic Mass: 206.142 Da
• Topological Polar Surface Area: 24.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 186.000
• 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