N-Benzyl-4-(tert-butyl)aniline , CAS No.255835-93-9

CAS: 255835-93-9 Cat. No.: N941458 Molecular Weight: 239.350

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)NCC2=CC=CC=C2
• IUPAC Name: N-benzyl-4-tert-butylaniline
• InChIKey: QXCTVHMDOYLPKB-UHFFFAOYSA-N
• INCHI: 1S/C17H21N/c1-17(2,3)15-9-11-16(12-10-15)18-13-14-7-5-4-6-8-14/h4-12,18H,13H2,1-3H3
• Molecular Weight: 239.350

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: Phenylpropanes Phenylalkylamines Benzylamines Aniline and substituted anilines Secondary alkylarylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Phenylpropane - Phenylalkylamine - Aniline or substituted anilines - Benzylamine - Aralkylamine - Secondary aliphatic/aromatic amine - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - 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: 239.350 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 239.167 Da
• Monoisotopic Mass: 239.167 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 226.000
• 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