1-(1H-1,3-benzodiazol-2-yl)-2-phenylethan-1-amine dihydrochloride - ≥98% , CAS No.25810-64-4

CAS: 25810-64-4 Cat. No.: H1243849 Molecular Weight: 310.2 EC Number: 867-675-9

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C2=NC3=CC=CC=C3N2)N.Cl.Cl
• IUPAC Name: 1-(1H-benzimidazol-2-yl)-2-phenylethanamine;dihydrochloride
• InChIKey: GXDDHNSXNSJJAB-UHFFFAOYSA-N
• INCHI: 1S/C15H15N3.2ClH/c16-12(10-11-6-2-1-3-7-11)15-17-13-8-4-5-9-14(13)18-15;;/h1-9,12H,10,16H2,(H,17,18);2*1H
• Molecular Weight: 310.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Benzimidazoles Aralkylamines Quaternary ammonium salts Imidazoles Heteroaromatic compounds Azacyclic compounds Organic zwitterions Organic chloride salts Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Amphetamine or derivatives - Benzimidazole - Aralkylamine - Azole - Heteroaromatic compound - Imidazole - Quaternary ammonium salt - Azacycle - Organoheterocyclic compound - Amine - Organic zwitterion - Organonitrogen compound - Primary aliphatic amine - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-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: 310.200 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 309.08 Da
• Monoisotopic Mass: 309.08 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 262.000
• 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: 3

XLogP3