2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxyphenyl)-ethyl]methyl-amino}-pentanenitrile , CAS No.95748-23-5

CAS: 95748-23-5 Cat. No.: D1000201 Molecular Weight: 412.52 PubChem CID: 45039062

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(CCCC(C#N)C1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pentanenitrile
• InChIKey: FODDOFHUTVJMSE-UHFFFAOYSA-N
• INCHI: 1S/C24H32N2O4/c1-26(14-12-18-8-10-21(27-2)23(15-18)29-4)13-6-7-20(17-25)19-9-11-22(28-3)24(16-19)30-5/h8-11,15-16,20H,6-7,12-14H2,1-5H3
• Isomeric SMILES: CN(CCCC(C#N)C1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC
• PubChem CID: 45039062
• Molecular Weight: 412.52

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Dimethoxybenzenes Phenethylamines Phenoxy compounds Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Nitriles Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - Dimethoxybenzene - O-dimethoxybenzene - Phenethylamine - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aralkylamine - Tertiary amine - Tertiary aliphatic amine - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Cyanide - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• 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: 412.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 412.236 Da
• Monoisotopic Mass: 412.236 Da
• Topological Polar Surface Area: 64.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 523.000
• 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