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4-(N,N-Dibenzylamino)phenylboronic acid - >97%, high purity , CAS No.159191-44-3
Basic Description
Synonyms
159191-44-3 | 4-(N,N-DIBENZYLAMINO)PHENYLBORONIC ACID | (4-(Dibenzylamino)phenyl)boronic acid | [4-(Dibenzylamino)phenyl]boronic acid | 4-(DIBENZYLAMINO)PHENYLBORONIC ACID | 4-(Dibenzylamino)benzene boronic acid | 4-(N,N-Dibenzylamino)phenylboronicacid | SCHEMBL2320409
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenylmethylamines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylbenzamines
Alternative Parents
Dialkylarylamines Benzylamines Aniline and substituted anilines Aralkylamines Boronic acids Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenylbenzamine - Benzylamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aralkylamine - Boronic acid derivative - Boronic acid - Tertiary amine - Organic metalloid salt - Organic oxygen compound - Organonitrogen compound - Organic metalloid moeity - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
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.
Names and Identifiers
IUPAC Name
[4-(dibenzylamino)phenyl]boronic acid
INCHI
InChI=1S/C20H20BNO2/c23-21(24)19-11-13-20(14-12-19)22(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14,23-24H,15-16H2
InChIKey
KLGQJKOCSXZOBV-UHFFFAOYSA-N
Smiles
B(C1=CC=C(C=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3)(O)O
Isomeric SMILES
B(C1=CC=C(C=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3)(O)O
Molecular Weight
317.2
Reaxy-Rn
22001588
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22001588&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
317.200 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
6
Exact Mass
317.159 Da
Monoisotopic Mass
317.159 Da
Topological Polar Surface Area
43.700 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
326.000
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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