Furan-2-ylmethyl-(3-methyl-1-p-tolyl-but-3-enyl)-amine - ≥95% , CAS No.436087-19-3

CAS: 436087-19-3 Cat. No.: F338061 Molecular Weight: 255.36 PubChem CID: 3150633

GRADE & PURITY ≥95%

Synonyms

DTXSID80389921 | N-(Furan-2-ylmethyl)-3-methyl-1-(p-tolyl)but-3-en-1-amine | N-(furan-2-ylmethyl)-3-methyl-1-p-tolylbut-3-en-1-amine | SB61386 | AKOS024303379 | Furan-2-ylmethyl-(3-methyl-1-p-tolyl-but-3-enyl)-amine | furan-2-ylmethyl-(3-methyl-1-p-tolylb

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID80389921 | N-(Furan-2-ylmethyl)-3-methyl-1-(p-tolyl)but-3-en-1-amine | N-(furan-2-ylmethyl)-3-methyl-1-p-tolylbut-3-en-1-amine | SB61386 | AKOS024303379 | Furan-2-ylmethyl-(3-methyl-1-p-tolyl-but-3-enyl)-amine | furan-2-ylmethyl-(3-methyl-1-p-tolylb

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(CC(=C)C)NCC2=CC=CO2
• IUPAC Name: N-(furan-2-ylmethyl)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
• InChIKey: KFBRGCKMQKZGPT-UHFFFAOYSA-N
• INCHI: 1S/C17H21NO/c1-13(2)11-17(15-8-6-14(3)7-9-15)18-12-16-5-4-10-19-16/h4-10,17-18H,1,11-12H2,2-3H3
• Isomeric SMILES: CC1=CC=C(C=C1)C(CC(=C)C)NCC2=CC=CO2
• PubChem CID: 3150633
• Molecular Weight: 255.36

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Aralkylamines Heteroaromatic compounds Furans Oxacyclic compounds Dialkylamines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Toluene - Aralkylamine - Furan - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Oxacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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: 255.350 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 255.162 Da
• Monoisotopic Mass: 255.162 Da
• Topological Polar Surface Area: 25.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 281.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1