N-(p-Hydroxyphenethyl)-N-(3-hydroxy-4-methoxy)benzylamine - ≥95% , CAS No.4579-60-6

CAS: 4579-60-6 Cat. No.: N345029 Molecular Weight: 273.33

GRADE & PURITY ≥95%

Synonyms

SDLILULALIDNSO-UHFFFAOYSA-N | Probes1_000056 | F87974 | 4'-O-Methylnorbelladine | 5-[[2-(4-hydroxyphenyl)ethylamino]methyl]-2-methoxyphenol | CHEBI:80667 | N-(p-Hydroxyphenethyl)-N-(3-hydroxy-4-methoxy)benzylamine | Probes2_000396 | 5-(((4-Hydroxyphenethy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SDLILULALIDNSO-UHFFFAOYSA-N | Probes1_000056 | F87974 | 4'-O-Methylnorbelladine | 5-[[2-(4-hydroxyphenyl)ethylamino]methyl]-2-methoxyphenol | CHEBI:80667 | N-(p-Hydroxyphenethyl)-N-(3-hydroxy-4-methoxy)benzylamine | Probes2_000396 | 5-(((4-Hydroxyphenethy

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504758142
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758142
• Canonical Smiles: COC1=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O
• IUPAC Name: 5-[[2-(4-hydroxyphenyl)ethylamino]methyl]-2-methoxyphenol
• InChIKey: SDLILULALIDNSO-UHFFFAOYSA-N
• INCHI: 1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O
• Molecular Weight: 273.33
• Reaxy-Rn: 2812972
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2812972&ln=

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 Methoxybenzenes Benzylamines Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Norbelladine skeleton - Methoxyphenol - Phenethylamine - Anisole - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Ether - Secondary aliphatic amine - Secondary amine - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - 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: alkaloid

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

Associated Targets(non-human)

Leishmania donovani (89745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Trypanosoma cruzi (99888 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Dimethyl Sulfoxide
• Melt Point(°C): 183-1850°C (lit.)
• Molecular Weight: 273.330 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 273.136 Da
• Monoisotopic Mass: 273.136 Da
• Topological Polar Surface Area: 61.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 266.000
• 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