N-Allylaniline - ≥99%(GC) , CAS No.589-09-3

CAS: 589-09-3 Cat. No.: N159240 Molecular Weight: 133.19 Beilstein Registry Number: 12170 EC Number: 209-633-9

GRADE & PURITY ≥99%(GC)

Synonyms

N-Allylaniline | N-ALLYL-ANILINE | N-PHENYLALLYLAMINE | Benzenamine, N-2-propenyl- | Q7S639GWXG | SCHEMBL11051 | AKOS000120664 | AI3-10028 | N-prop-2-en-1-ylaniline | UNII-Q7S639GWXG | EN300-20999 | Q165003 | N-Allylphenylamine | NSC 1967 | N-(2-PROPENYL)

Storage

Room temperature

Shipped In

Normal

Overview

It is used as a pharmaceutical intermediate.

Specifications

Synonyms

N-Allylaniline | N-ALLYL-ANILINE | N-PHENYLALLYLAMINE | Benzenamine, N-2-propenyl- | Q7S639GWXG | SCHEMBL11051 | AKOS000120664 | AI3-10028 | N-prop-2-en-1-ylaniline | UNII-Q7S639GWXG | EN300-20999 | Q165003 | N-Allylphenylamine | NSC 1967 | N-(2-PROPENYL)

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 488184167
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184167
• Canonical Smiles: C=CCNC1=CC=CC=C1
• IUPAC Name: N-prop-2-enylaniline
• InChIKey: LQFLWKPCQITJIH-UHFFFAOYSA-N
• INCHI: 1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2
• Isomeric SMILES: C=CCNC1=CC=CC=C1
• Molecular Weight: 133.19
• Beilstein: 12170
• Reaxy-Rn: 1099329
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099329&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines
• Direct Parent: Phenylalkylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Secondary amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl 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

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

METAP1 Tchem Methionine aminopeptidase 1 (614 Activities)

Discover Target: METAP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HeLa (62764 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Refractive Index: 1.56
• Flash Point(°F): 89°C(lit.)
• Flash Point(°C): 89°C(lit.)
• Boil Point(°C): 220 °C
• Molecular Weight: 133.190 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 133.089 Da
• Monoisotopic Mass: 133.089 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 92.900
• 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

References

1. Wenfeng Zhao, Xiaoping Chi, Hu Li, Jian He, Jingxuan Long, Yufei Xu, Song Yang.  (2018)  Eco-friendly acetylcholine-carboxylate bio-ionic liquids for controllable N-methylation and N-formylation using ambient CO2 at low temperatures.  GREEN CHEMISTRY,  21  (3): (567-577).  [PMID:] [10.1039/C8GC03549K]