4-(aminomethyl)benzenamine dihydrochloride - ≥98% , CAS No.54799-03-0

CAS: 54799-03-0 Cat. No.: A193875 Molecular Weight: 195.09 EC Number: 611-198-9 PubChem CID: 12539256

GRADE & PURITY ≥98%

Synonyms

4-(aminomethyl)aniline;dihydrochloride | 4-(Aminomethyl)anilinedihydrochloride | AM20040693 | (4-aminobenzyl)amine dihydrochloride | FT-0689198 | 4-(Aminomethyl)aniline dihydrochloride | 4-(Aminomethyl)aniline--hydrogen chloride (1/2) | 4-Amino-benzenemet

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(aminomethyl)aniline;dihydrochloride | 4-(Aminomethyl)anilinedihydrochloride | AM20040693 | (4-aminobenzyl)amine dihydrochloride | FT-0689198 | 4-(Aminomethyl)aniline dihydrochloride | 4-(Aminomethyl)aniline--hydrogen chloride (1/2) | 4-Amino-benzenemet

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CN)N.Cl.Cl
• IUPAC Name: 4-(aminomethyl)aniline;dihydrochloride
• InChIKey: GMYWFOGAJAQFHN-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2.2ClH/c8-5-6-1-3-7(9)4-2-6;;/h1-4H,5,8-9H2;2*1H
• Isomeric SMILES: C1=CC(=CC=C1CN)N.Cl.Cl
• PubChem CID: 12539256
• Molecular Weight: 195.09

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: Phenylmethylamines
• Alternative Parents: Benzylamines Aniline and substituted anilines Aralkylamines Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Phenylmethylamine - Benzylamine - Aralkylamine - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 195.090 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 194.038 Da
• Monoisotopic Mass: 194.038 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 75.000
• 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: 3

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