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4-Amino-N-benzylbenzamide - ≥95%, high purity , CAS No.54977-92-3
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Benzamides
Direct Parent
N-benzylbenzamides
Alternative Parents
Aminobenzamides Benzoyl derivatives Aniline and substituted anilines Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
N-benzylbenzamide - Aminobenzamide - Aminobenzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Amine - Organooxygen compound - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl 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)
Associated Targets(non-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-amino-N-benzylbenzamide
INCHI
InChI=1S/C14H14N2O/c15-13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10,15H2,(H,16,17)
InChIKey
ZWMQLNXGNSNUEO-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)N
Isomeric SMILES
C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)N
PubChem CID
577832
Molecular Weight
226.27
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
226.270 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
226.111 Da
Monoisotopic Mass
226.111 Da
Topological Polar Surface Area
55.100 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
241.000
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
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