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

CAS: 155638-80-5 Cat. No.: M1287371 Formula: C₁₂H₁₈BrNO₂ Molecular Weight: 288.18

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: 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
• Molecular Weight: 288.18

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: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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