N1，N1-Dibutyl-N4，N4-bis(4-(dibutylamino)phenyl)benzene-1，4-diamine - ≥95% , CAS No.47862-55-5

CAS: 47862-55-5 Cat. No.: N696144 Molecular Weight: 627 PubChem CID: 170522

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCN(CCCC)C1=CC=C(C=C1)N(C2=CC=C(C=C2)N(CCCC)CCCC)C3=CC=C(C=C3)N(CCCC)CCCC
• IUPAC Name: 1-N,1-N-dibutyl-4-N,4-N-bis[4-(dibutylamino)phenyl]benzene-1,4-diamine
• InChIKey: NWRHGRHCMGHVQN-UHFFFAOYSA-N
• INCHI: 1S/C42H66N4/c1-7-13-31-43(32-14-8-2)37-19-25-40(26-20-37)46(41-27-21-38(22-28-41)44(33-15-9-3)34-16-10-4)42-29-23-39(24-30-42)45(35-17-11-5)36-18-12-6/h19-30H,7-18,31-36H2,1-6H3
• Isomeric SMILES: CCCCN(CCCC)C1=CC=C(C=C1)N(C2=CC=C(C=C2)N(CCCC)CCCC)C3=CC=C(C=C3)N(CCCC)CCCC
• PubChem CID: 170522
• Molecular Weight: 627

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• 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: 627.000 g/mol
• XLogP3: 13.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 24
• Exact Mass: 626.529 Da
• Monoisotopic Mass: 626.529 Da
• Topological Polar Surface Area: 13.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 585.000
• 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