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4-(1H-Benzimidazol-1-yl)aniline , CAS No.52708-36-8
Basic Description
Synonyms
PD182065 | BDBM3829 | 4-(benzimidazol-1-yl)aniline | FT-0748937 | 1-Phenylbenzimidazole deriv. 46 | CCA70836 | STK122023 | 4-(1H-1,3-benzodiazol-1-yl)aniline | AKOS000200797 | 4-(1H-benzimidazol-1-yl)aniline | 4-(1H-1,3-BENZIMIDAZOL-1-YL)ANILINE | 4-(1H-B
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzimidazoles
Subclass
Phenylbenzimidazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenylbenzimidazoles
Alternative Parents
Phenylimidazoles Aniline and substituted anilines N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenylbenzimidazole - 1-phenylimidazole - Aniline or substituted anilines - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Primary amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
4-(benzimidazol-1-yl)aniline
INCHI
InChI=1S/C13H11N3/c14-10-5-7-11(8-6-10)16-9-15-12-3-1-2-4-13(12)16/h1-9H,14H2
InChIKey
DWYMPMWWYZEKLQ-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)N=CN2C3=CC=C(C=C3)N
Isomeric SMILES
C1=CC=C2C(=C1)N=CN2C3=CC=C(C=C3)N
WGK Germany
3
Molecular Weight
209.25
Reaxy-Rn
156565
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=156565&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
209.250 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
209.095 Da
Monoisotopic Mass
209.095 Da
Topological Polar Surface Area
43.800 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
235.000
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
Citations of This Product
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1 Citations