D-617 hydrochloride - ≥95% , CAS No.67775-97-7

CAS: 67775-97-7 Cat. No.: D979156 Molecular Weight: 326.86 EC Number: 641-557-5 PubChem CID: 19382807

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC.Cl
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile;hydrochloride
• InChIKey: ARLOHZJIIHSRFE-UHFFFAOYSA-N
• INCHI: 1S/C17H26N2O2.ClH/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5;/h7-8,11,13,19H,6,9-10H2,1-5H3;1H
• Isomeric SMILES: CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC.Cl
• PubChem CID: 19382807
• Molecular Weight: 326.86

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 Phenylpropanes Phenoxy compounds Anisoles Aralkylamines Alkyl aryl ethers Nitriles Dialkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - Dimethoxybenzene - O-dimethoxybenzene - Phenylpropane - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Aralkylamine - Alkyl aryl ether - Secondary amine - Nitrile - Carbonitrile - Ether - Secondary aliphatic amine - Hydrochloride - Organic nitrogen compound - Amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - 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: 326.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 326.176 Da
• Monoisotopic Mass: 326.176 Da
• Topological Polar Surface Area: 54.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 350.000
• 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: 2

XLogP3