N-Methyl-1-(4-nitrophenyl)methanamine - ≥95% , CAS No.19499-60-6

CAS: 19499-60-6 Cat. No.: M182459 Molecular Weight: 166.2

GRADE & PURITY ≥95%

Synonyms

DTXSID00383284 | SB78559 | N-METHYL-N-(4-NITROBENZYL)AMINE hydrochloride | N-methyl-1-(4-nitrophenyl)methanamine;hydrochloride | N-methyl-1-(4-nitrophenyl)methanamine hydrochloride | FT-0637863 | AKOS015890529 | 4-Nitro-N-methylbenzylamine | A813775 | MFC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID00383284 | SB78559 | N-METHYL-N-(4-NITROBENZYL)AMINE hydrochloride | N-methyl-1-(4-nitrophenyl)methanamine;hydrochloride | N-methyl-1-(4-nitrophenyl)methanamine hydrochloride | FT-0637863 | AKOS015890529 | 4-Nitro-N-methylbenzylamine | A813775 | MFC

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488193988
• Canonical Smiles: CNCC1=CC=C(C=C1)[N+](=O)[O-].Cl
• IUPAC Name: N-methyl-1-(4-nitrophenyl)methanamine;hydrochloride
• InChIKey: LADGAFKIYVCZGN-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O2.ClH/c1-9-6-7-2-4-8(5-3-7)10(11)12;/h2-5,9H,6H2,1H3;1H
• Isomeric SMILES: CNCC1=CC=C(C=C1)[N+](=O)[O-].Cl
• Alternate CAS: 6315-57-7
• Molecular Weight: 166.2
• Reaxy-Rn: 3915436
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3915436&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenylmethylamines Nitroaromatic compounds Benzylamines Aralkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Benzylamine - Nitroaromatic compound - Phenylmethylamine - Aralkylamine - C-nitro compound - Organic nitro compound - Secondary aliphatic amine - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 202.640 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 202.051 Da
• Monoisotopic Mass: 202.051 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 148.000
• 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: 2

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