Benzcyclane - ≥99% , CAS No.2179-37-5

CAS: 2179-37-5 Cat. No.: B693331 Molecular Weight: 289.5 EC Number: 218-547-0 PubChem CID: 2312

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Product Properties

• ALogP: 4.6

Names and Identifiers

• Canonical Smiles: CN(C)CCCOC1(CCCCCC1)CC2=CC=CC=C2
• IUPAC Name: 3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amine
• InChIKey: FYJJXENSONZJRG-UHFFFAOYSA-N
• INCHI: 1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3
• Isomeric SMILES: CN(C)CCCOC1(CCCCCC1)CC2=CC=CC=C2
• PubChem CID: 2312
• Molecular Weight: 289.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Trialkylamines Dialkyl ethers Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 289.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 289.241 Da
• Monoisotopic Mass: 289.241 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 263.000
• 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