Methyl-DOB , CAS No.155638-80-5

CAS: 155638-80-5 Cat. No.: M1287371 Summenformel: C₁₂H₁₈BrNO₂ Molekulargewicht: 288.18

Storage

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Specifications

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Room temperature

Verschickt in

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Namen und Kennungen

• Kanonisches Lächeln: CC(CC1=CC(=C(C=C1OC)Br)OC)NC
• IUPAC Name: 1-(4-bromo-2,5-dimethoxyphenyl)-N-methylpropan-2-amine
• InChIKey: GURVSGCCXMIFMQ-UHFFFAOYSA-N
• INCHI: 1S/C12H18BrNO2/c1-8(14-2)5-9-6-12(16-4)10(13)7-11(9)15-3/h6-8,14H,5H2,1-4H3
• Molekulargewicht: 288.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Dimethoxybenzenes Phenylpropanes Phenoxy compounds Anisoles Bromobenzenes Aralkylamines Alkyl aryl ethers Aryl bromides Dialkylamines Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Amphetamine or derivatives - P-dimethoxybenzene - Dimethoxybenzene - Phenylpropane - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aralkylamine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Ether - Secondary aliphatic amine - Secondary amine - Organohalogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organobromide - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 288.180 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 287.052 Da
• Monoisotopic Mass: 287.052 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 203.000
• 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