Phenethylamine, p-bromo-alpha,alpha-dimethyl-, hydrochloride , CAS No.1463-08-7

CAS: 1463-08-7 Cat. No.: P1001281 Molecular Weight: 264.590 EC Number: 959-221-4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(CC1=CC=C(C=C1)Br)N.Cl
• IUPAC Name: 1-(4-bromophenyl)-2-methylpropan-2-amine;hydrochloride
• InChIKey: SYMDPXUKBNWPQG-UHFFFAOYSA-N
• INCHI: 1S/C10H14BrN.ClH/c1-10(2,12)7-8-3-5-9(11)6-4-8;/h3-6H,7,12H2,1-2H3;1H
• Molecular Weight: 264.590

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: Phenylpropanes Bromobenzenes Aralkylamines Aryl bromides Organopnictogen compounds Organobromides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Amphetamine or derivatives - Phenylpropane - Bromobenzene - Halobenzene - Aralkylamine - Aryl bromide - Aryl halide - Organonitrogen compound - Organobromide - Organohalogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Hydrochloride - Primary amine - 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: 264.590 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 263.008 Da
• Monoisotopic Mass: 263.008 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 137.000
• 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: 2

XLogP3