Methyl 3-amino-2-[[(2'-cyanobiphenyl-4-yl)methyl]amino]benzoate - ≥98% , CAS No.136304-78-4

CAS: 136304-78-4 Cat. No.: M728523 Molecular Weight: 357.41 PubChem CID: 15654653

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C(=CC=C1)N)NCC2=CC=C(C=C2)C3=CC=CC=C3C#N
• IUPAC Name: methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methylamino]benzoate
• InChIKey: LERUETMARSWZRK-UHFFFAOYSA-N
• INCHI: 1S/C22H19N3O2/c1-27-22(26)19-7-4-8-20(24)21(19)25-14-15-9-11-16(12-10-15)18-6-3-2-5-17(18)13-23/h2-12,25H,14,24H2,1H3
• Isomeric SMILES: COC(=O)C1=C(C(=CC=C1)N)NCC2=CC=C(C=C2)C3=CC=CC=C3C#N
• PubChem CID: 15654653
• Molecular Weight: 357.41

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: Phenylbenzamines Aminobenzoic acids and derivatives Benzoic acid esters Aniline and substituted anilines Benzonitriles Benzoyl derivatives Benzylamines Phenylalkylamines Secondary alkylarylamines Methyl esters Vinylogous amides Amino acids and derivatives Nitriles Hydrocarbon derivatives Organic oxides Organooxygen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Biphenylcarbonitrile - Aminobenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzonitrile - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Benzylamine - Phenylmethylamine - Aralkylamine - Secondary aliphatic/aromatic amine - Methyl ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Secondary amine - Carboxylic acid derivative - Carbonitrile - Nitrile - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Primary amine - Organonitrogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 357.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 357.148 Da
• Monoisotopic Mass: 357.148 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 535.000
• 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