N-(2-Amino-4-methylphenyl)pentanamide - ≥95% , CAS No.133085-62-8

CAS: 133085-62-8 Cat. No.: N1041981 Molecular Weight: 206.28 PubChem CID: 15069418

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCC(=O)NC1=C(C=C(C=C1)C)N
• IUPAC Name: N-(2-amino-4-methylphenyl)pentanamide
• InChIKey: WPIHMSGYYXMALX-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O/c1-3-4-5-12(15)14-11-7-6-9(2)8-10(11)13/h6-8H,3-5,13H2,1-2H3,(H,14,15)
• Isomeric SMILES: CCCCC(=O)NC1=C(C=C(C=C1)C)N
• PubChem CID: 15069418
• Molecular Weight: 206.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Aminoanilides
• Alternative Parents: Diaminotoluenes N-arylamides Aniline and substituted anilines Fatty amides Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-aminoanilide - Diaminotoluene - N-arylamide - Aniline or substituted anilines - Aminotoluene - Toluene - Fatty acyl - Fatty amide - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2'-aminoanilides. These are organic compounds containing an anilide moieties that carries an amino group at the 2-position of the benzene ring.
• 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: 206.280 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 206.142 Da
• Monoisotopic Mass: 206.142 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 206.000
• 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