N-(3-methylphenyl)piperidin-4-amine , CAS No.1178145-01-1

CAS: 1178145-01-1 Cat. No.: N986994 Molecular Weight: 190.280 EC Number: 881-883-7

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)NC2CCNCC2
• IUPAC Name: N-(3-methylphenyl)piperidin-4-amine
• InChIKey: JGBUGLFDHDBOOV-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2/c1-10-3-2-4-12(9-10)14-11-5-7-13-8-6-11/h2-4,9,11,13-14H,5-8H2,1H3
• Molecular Weight: 190.280

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Aminopiperidines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Aminotoluene - Phenylalkylamine - 4-aminopiperidine - Secondary aliphatic/aromatic amine - Piperidine - Secondary aliphatic amine - Secondary amine - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino 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: 190.280 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 190.147 Da
• Monoisotopic Mass: 190.147 Da
• Topological Polar Surface Area: 24.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 164.000
• 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