GRADE & PURITY ≥98%

Synonyms

DTXCID8028559 | Cl 775 | FT-0639809 | 2-Propanol, 1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-, HCl | (+/-)-1-((3,4-DIMETHOXYPHENETHYL)AMINO)-3-(M-TOLYLOXY)-2-PROPANOL HYDROCHLORIDE | 1-((3,4-Dimethoxyphenethyl)amino)-3-(m-tolyloxy)propan-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXCID8028559 | Cl 775 | FT-0639809 | 2-Propanol, 1-((2-(3, 4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-, HCl | (+/-)-1-((3, 4-DIMETHOXYPHENETHYL)AMINO)-3-(M-TOLYLOXY)-2-PROPANOL HYDROCHLORIDE | 1-((3, 4-Dimethoxyphenethyl)amino)-3-(m-tolyloxy)propan-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183313
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183313
• Canonical Smiles: CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O.Cl
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
• InChIKey: FJTKCFSPYUMXJB-UHFFFAOYSA-N
• INCHI: 1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H
• Isomeric SMILES: CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O.Cl
• Alternate CAS: 59170-23-9
• Molecular Weight: 381.89
• Reaxy-Rn: 5195067
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5195067&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenethylamines Phenoxy compounds Anisoles Toluenes Aralkylamines Alkyl aryl ethers Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenethylamine - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Toluene - Aralkylamine - 1,2-aminoalcohol - Secondary alcohol - Ether - Secondary aliphatic amine - Secondary amine - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• External Descriptors: hydrochloride

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(Human)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: Practically insoluble; Very soluble in Methanol; Soluble in Chloroform; Insoluble in Ether
• Melt Point(°C): 142℃
• Molecular Weight: 381.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 381.171 Da
• Monoisotopic Mass: 381.171 Da
• Topological Polar Surface Area: 60.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 355.000
• 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: 2

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