4-bromo-5-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-2-methoxyphenol , CAS No.179107-93-8

CAS: 179107-93-8 Cat. No.: B669635 Molecular Weight: 352.22 PubChem CID: 9429823

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 3.2

Names and Identifiers

• Canonical Smiles: COC1=CC(Br)=C(CNCCC2=CC=C(O)C=C2)C=C1O
• IUPAC Name: 4-bromo-5-[[2-(4-hydroxyphenyl)ethylamino]methyl]-2-methoxyphenol
• InChIKey: JBFKJIRYXUAQSW-UHFFFAOYSA-N
• INCHI: 1S/C16H18BrNO3/c1-21-16-9-14(17)12(8-15(16)20)10-18-7-6-11-2-4-13(19)5-3-11/h2-5,8-9,18-20H,6-7,10H2,1H3
• Isomeric SMILES: COC1=C(C=C(C(=C1)Br)CNCCC2=CC=C(C=C2)O)O
• Alternate CAS: 179107-93-8
• PubChem CID: 9429823
• Molecular Weight: 352.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Amaryllidaceae alkaloids
      • Subclass Norbelladine-type amaryllidaceae alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Amaryllidaceae alkaloids
• Subclass: Norbelladine-type amaryllidaceae alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Norbelladine-type amaryllidaceae alkaloids
• Alternative Parents: Methoxyphenols Phenethylamines Phenylmethylamines Phenoxy compounds P-bromophenols Methoxybenzenes Anisoles Benzylamines 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Bromobenzenes Aralkylamines Aryl bromides Dialkylamines Hydrocarbon derivatives Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Norbelladine skeleton - Methoxyphenol - Phenethylamine - 4-halophenol - 4-bromophenol - Phenoxy compound - Phenol ether - Phenylmethylamine - Methoxybenzene - Anisole - Benzylamine - Bromobenzene - Aralkylamine - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Secondary amine - Ether - Secondary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as norbelladine-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids compounds containing the norbelladine skeleton. They are derived initially from the condensation of tyramine and protocatechuic aldehyde or its derivatives in plants.
• 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: 352.220 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 351.047 Da
• Monoisotopic Mass: 351.047 Da
• Topological Polar Surface Area: 61.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 297.000
• 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: 1