4-(Methyl((4-methylphenyl)methyl)amino)benzoic acid - ≥95% , CAS No.1036502-60-9

CAS: 1036502-60-9 Cat. No.: M989412 Molecular Weight: 255.31 EC Number: 993-239-3 PubChem CID: 28525890

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)CN(C)C2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid
• InChIKey: BQZWZTYQGYHOGX-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO2/c1-12-3-5-13(6-4-12)11-17(2)15-9-7-14(8-10-15)16(18)19/h3-10H,11H2,1-2H3,(H,18,19)
• Isomeric SMILES: CC1=CC=C(C=C1)CN(C)C2=CC=C(C=C2)C(=O)O
• PubChem CID: 28525890
• Molecular Weight: 255.31

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: Aminobenzoic acids Benzoic acids Dialkylarylamines Benzylamines Benzoyl derivatives Aniline and substituted anilines Toluenes Aralkylamines Amino acids Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Benzylamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Toluene - Aralkylamine - Tertiary amine - Amino acid or derivatives - Amino acid - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organic oxygen 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 255.310 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 255.126 Da
• Monoisotopic Mass: 255.126 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 289.000
• 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