1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane , CAS No.113346-50-2

CAS: 113346-50-2 Cat. No.: D668103 Molecular Weight: 343.5

Synonyms

1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane | n-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,6-dimethylphenoxy)propan-2-amine | Dmpeap | DTXSID60921045 | 1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane hcl | BDBM50151862 | [2-

Storage

Room temperature

Specifications

Synonyms

1-(2, 6-Dimethylphenoxy)-2-(3, 4-dimethoxyphenylethylamino)propane | n-[2-(3, 4-dimethoxyphenyl)ethyl]-1-(2, 6-dimethylphenoxy)propan-2-amine | Dmpeap | DTXSID60921045 | 1-(2, 6-Dimethylphenoxy)-2-(3, 4-dimethoxyphenylethylamino)propane hcl | BDBM50151862 | [2-

Storage

Room temperature

Product Properties

• ALogP: 4.5

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC=C1)C)OCC(C)NCCC2=CC(=C(C=C2)OC)OC
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,6-dimethylphenoxy)propan-2-amine
• InChIKey: MXFHZPNMOBHODH-UHFFFAOYSA-N
• INCHI: 1S/C21H29NO3/c1-15-7-6-8-16(2)21(15)25-14-17(3)22-12-11-18-9-10-19(23-4)20(13-18)24-5/h6-10,13,17,22H,11-12,14H2,1-5H3
• Isomeric SMILES: CC1=C(C(=CC=C1)C)OCC(C)NCCC2=CC(=C(C=C2)OC)OC
• Molecular Weight: 343.5
• Reaxy-Rn: 10279508
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10279508&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 m-Xylenes Phenoxy compounds Anisoles Aralkylamines Alkyl aryl ethers Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenethylamine - Phenoxy compound - Anisole - M-xylene - Xylene - Phenol ether - Alkyl aryl ether - Aralkylamine - Secondary aliphatic amine - Ether - Secondary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - 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: 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

Associated Targets(Human)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 343.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 343.215 Da
• Monoisotopic Mass: 343.215 Da
• Topological Polar Surface Area: 39.700 Ų
• Heavy Atom Count: 25
• 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: 1