2-(4-(Aminomethyl)phenoxy)-N,N-dimethylethanamine - ≥97% , CAS No.20059-73-8

CAS: 20059-73-8 Cat. No.: A191907 Molecular Weight: 194.27 EC Number: 243-491-9

GRADE & PURITY ≥97%

Synonyms

OBHPRQNPNGQGCK-UHFFFAOYSA-N | p-(2-(Dimethylamino)ethoxy)benzylamine | (4-[2-(dimethylamino)ethoxy]phenyl)methanamine | 4-[2-(dimethylamino)ethoxy]benzyl amine | DS-16636 | 4-(2-dimethylaminoethoxy)benzyl amine | Oprea1_173336 | SCHEMBL4607528 | BDBM50607

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4-[2-(Dimethylamino)ethoxy]benzylamine is an impurity of Itopride (HCl: I931500), a gastroprokinetic benzamide derivative that is used to treat patients with dyspepsia.

Specifications

Synonyms

OBHPRQNPNGQGCK-UHFFFAOYSA-N | p-(2-(Dimethylamino)ethoxy)benzylamine | (4-[2-(dimethylamino)ethoxy]phenyl)methanamine | 4-[2-(dimethylamino)ethoxy]benzyl amine | DS-16636 | 4-(2-dimethylaminoethoxy)benzyl amine | Oprea1_173336 | SCHEMBL4607528 | BDBM50607

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504755936
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755936
• Canonical Smiles: CN(C)CCOC1=CC=C(C=C1)CN
• IUPAC Name: 2-[4-(aminomethyl)phenoxy]-N,N-dimethylethanamine
• InChIKey: OBHPRQNPNGQGCK-UHFFFAOYSA-N
• INCHI: 1S/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3
• Isomeric SMILES: CN(C)CCOC1=CC=C(C=C1)CN
• Alternate CAS: 20059-73-8
• Molecular Weight: 194.27
• Reaxy-Rn: 2210230
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210230&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Phenoxy compounds Phenol ethers Benzylamines Aralkylamines Alkyl aryl ethers Trialkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenoxy compound - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Tertiary aliphatic amine - Tertiary amine - Ether - Primary amine - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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)

KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 Activities)

Discover Target: KEAP1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Molecular Weight: 194.270 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 194.142 Da
• Monoisotopic Mass: 194.142 Da
• Topological Polar Surface Area: 38.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 142.000
• 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

References

1. Yongfu Zeng, Qian Li, Ruoyu Zhang, Maolin Wei, Xiaochan Zhao, Liping Hao, Haoran Zhang, Ziqing Wang, Xiujuan Guo, Lianfeng Ai.  (2024)  Development and application of a sensitive liquid chromatography-tandem mass spectrometry method for the quantitative analysis of 11 free fatty acids in human serum using a derivatisation strategy.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:38810573] [10.1016/j.chroma.2024.465019]