N-Ethyl-N-benzylaniline-3'-sulfonic acid - ≥97% , CAS No.101-11-1

CAS: 101-11-1 Cat. No.: N302066 Molecular Weight: 291.37 EC Number: 202-916-8

GRADE & PURITY ≥97%

Synonyms

101-11-1|N-ethyl-N-benzylaniline-3'-sulfonic acid|3-((Ethyl(phenyl)amino)methyl)benzenesulfonic acid|3-((Ethylphenylamino)methyl)benzenesulfonic acid|alpha-N-Ethylanilinotoluene-3-sulphonic acid|3-{[ethyl(phenyl)amino]methyl}benzenesulfonic acid|Benzenesu

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

101-11-1 | N-ethyl-N-benzylaniline-3'-sulfonic acid | 3-((Ethyl(phenyl)amino)methyl)benzenesulfonic acid | 3-((Ethylphenylamino)methyl)benzenesulfonic acid | alpha-N-Ethylanilinotoluene-3-sulphonic acid | 3-{[ethyl(phenyl)amino]methyl}benzenesulfonic acid | Benzenesu

Specifications & Purity

≥97%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=CC=C2
• IUPAC Name: 3-[(N-ethylanilino)methyl]benzenesulfonic acid
• InChIKey: BQGRVFPPZJPWPB-UHFFFAOYSA-N
• INCHI: 1S/C15H17NO3S/c1-2-16(14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)
• Isomeric SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=CC=C2
• Molecular Weight: 291.37
• Reaxy-Rn: 3403292
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3403292&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Dialkylarylamines Benzylamines Aniline and substituted anilines Aralkylamines Sulfonyls Organosulfonic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzylamine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary amine - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 291.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 291.093 Da
• Monoisotopic Mass: 291.093 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 384.000
• 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