4-((1H-Naphtho[2,3-d]imidazol-2-yl)methyl)aniline , CAS No.512193-91-8

CAS: 512193-91-8 Cat. No.: H960610 Molecular Weight: 273.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C=C3C(=CC2=C1)NC(=N3)CC4=CC=C(C=C4)N
• IUPAC Name: 4-(1H-benzo[f]benzimidazol-2-ylmethyl)aniline
• InChIKey: TYKIKQYJBYCZDB-UHFFFAOYSA-N
• INCHI: 1S/C18H15N3/c19-15-7-5-12(6-8-15)9-18-20-16-10-13-3-1-2-4-14(13)11-17(16)21-18/h1-8,10-11H,9,19H2,(H,20,21)
• Molecular Weight: 273.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Benzimidazoles Aniline and substituted anilines Imidazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Benzimidazole - Aniline or substituted anilines - Monocyclic benzene moiety - Azole - Imidazole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Primary amine - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 273.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 273.127 Da
• Monoisotopic Mass: 273.127 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 350.000
• 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