4-(2-(3,4-Dimethoxybenzylamino)ethyl)phenol , CAS No.88205-07-6

CAS: 88205-07-6 Cat. No.: D929609 Molecular Weight: 287.350

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)OC
• IUPAC Name: 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]phenol
• InChIKey: BFMBGIKCZZXOGS-UHFFFAOYSA-N
• INCHI: 1S/C17H21NO3/c1-20-16-8-5-14(11-17(16)21-2)12-18-10-9-13-3-6-15(19)7-4-13/h3-8,11,18-19H,9-10,12H2,1-2H3
• Molecular Weight: 287.350

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: Dimethoxybenzenes Phenethylamines Phenylmethylamines Phenoxy compounds Benzylamines Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Dialkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Norbelladine skeleton - Dimethoxybenzene - O-dimethoxybenzene - Phenethylamine - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Phenoxy compound - Methoxybenzene - Phenol - Alkyl aryl ether - Aralkylamine - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Secondary amine - Ether - Secondary aliphatic amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - 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: 287.350 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 287.152 Da
• Monoisotopic Mass: 287.152 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 279.000
• 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