4-((2-Methyl-1H-imidazol-1-yl)methyl)aniline - ≥95% , CAS No.772311-98-5

CAS: 772311-98-5 Cat. No.: M195003 Molecular Weight: 187.24 EC Number: 984-977-7

GRADE & PURITY ≥95%

Synonyms

STK520641 | 4-[(2-methylimidazol-1-yl)methyl]aniline | J-513329 | MFCD06797794 | 4-(2-methyl-imidazol-1-ylmethyl)phenylamine | 4-(2-Methyl-imidazol-1-ylmethyl)-phenylamine | 4-(2-METHYLIMIDAZOL-1-YLMETHYL)PHENYLAMINE | 4-((2-Methyl-1H-imidazol-1-yl)methyl

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

STK520641 | 4-[(2-methylimidazol-1-yl)methyl]aniline | J-513329 | MFCD06797794 | 4-(2-methyl-imidazol-1-ylmethyl)phenylamine | 4-(2-Methyl-imidazol-1-ylmethyl)-phenylamine | 4-(2-METHYLIMIDAZOL-1-YLMETHYL)PHENYLAMINE | 4-((2-Methyl-1H-imidazol-1-yl)methyl

Specifications & Purity

≥95%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NC=CN1CC2=CC=C(C=C2)N
• IUPAC Name: 4-[(2-methylimidazol-1-yl)methyl]aniline
• InChIKey: KWSBIEFIWQOXTF-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3/c1-9-13-6-7-14(9)8-10-2-4-11(12)5-3-10/h2-7H,8,12H2,1H3
• Isomeric SMILES: CC1=NC=CN1CC2=CC=C(C=C2)N
• Molecular Weight: 187.24
• Reaxy-Rn: 3607251
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3607251&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - N-substituted imidazole - Heteroaromatic compound - Imidazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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

• Sensitivity: light sensitive
• Molecular Weight: 187.240 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 187.111 Da
• Monoisotopic Mass: 187.111 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 175.000
• 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