3-Methylphenethylamine - ≥97% , CAS No.55755-17-4

CAS: 55755-17-4 Cat. No.: M170979 Molecular Weight: 135.21 EC Number: 663-484-8

GRADE & PURITY ≥97%

Synonyms

3-Methylphenethylamine|55755-17-4|2-(m-Tolyl)ethanamine|2-m-tolyl-ethylamine|2-m-tolylethanamine|2-(3-methylphenyl)ethanamine|Benzeneethanamine, 3-methyl-|2-(3-methylphenyl)ethylamine|3-Methylbenzeneethanamine|(2-(3-Methylphenyl)ethyl)amine|46YT56V48J|UNI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Methylphenethylamine | 55755-17-4 | 2-(m-Tolyl)ethanamine | 2-m-tolyl-ethylamine | 2-m-tolylethanamine | 2-(3-methylphenyl)ethanamine | Benzeneethanamine, 3-methyl- | 2-(3-methylphenyl)ethylamine | 3-Methylbenzeneethanamine | (2-(3-Methylphenyl)ethyl)amine | 46YT56V48J | UNI

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488189688
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189688
• Canonical Smiles: CC1=CC(=CC=C1)CCN
• IUPAC Name: 2-(3-methylphenyl)ethanamine
• InChIKey: GUERDLPJJJMIEU-UHFFFAOYSA-N
• INCHI: 1S/C9H13N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5-6,10H2,1H3
• Isomeric SMILES: CC1=CC(=CC=C1)CCN
• WGK Germany: 3
• Molecular Weight: 135.21
• Reaxy-Rn: 3125427
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3125427&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: 2-arylethylamines Toluenes Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - 2-arylethylamine - Aralkylamine - Toluene - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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(non-human)

Pseudomonas aeruginosa (123386 Activities)

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

Acinetobacter baumannii (41033 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 179.6 °F
• Flash Point(°C): 82 °C
• Molecular Weight: 135.210 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 135.105 Da
• Monoisotopic Mass: 135.105 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 90.700
• 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