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2-Methyl-2-(phenethyloxy)propionic acid 2-(diethylamino)ethyl ester hydrochloride

PubChem CID
121112
Structure
2-Methyl-2-(phenethyloxy)propionic acid 2-(diethylamino)ethyl ester hydrochloride_small.png
2-Methyl-2-(phenethyloxy)propionic acid 2-(diethylamino)ethyl ester hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 1455-96-5
  • Sch 1202
  • 2-Methyl-2-(phenethyloxy)propionic acid 2-(diethylamino)ethyl ester hydrochloride
  • DTXSID50932620
  • Propionic acid, 2-methyl-2-(phenethyloxy)-, 2-(diethylamino)ethyl ester, monohydrochloride
Molecular Weight
343.9 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Methyl-2-(phenethyloxy)propionic acid 2-(diethylamino)ethyl ester hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(diethylamino)ethyl 2-methyl-2-(2-phenylethoxy)propanoate;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C18H29NO3.ClH/c1-5-19(6-2)13-15-21-17(20)18(3,4)22-14-12-16-10-8-7-9-11-16;/h7-11H,5-6,12-15H2,1-4H3;1H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

CKYFYHXJKHURGC-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCN(CC)CCOC(=O)C(C)(C)OCCC1=CC=CC=C1.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H30ClNO3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

1455-96-5

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
343.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
343.1914215 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
343.1914215 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
38.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
307
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Classification

8.1 ChemIDplus

9 Information Sources

  1. ChemIDplus
    Propionic acid, 2-methyl-2-(phenethyloxy)-, 2-(diethylamino)ethyl ester, monohydrochloride
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0001455965
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    2-(Diethylamino)ethyl 2-methyl-2-(2-phenylethoxy)propanoate--hydrogen chloride (1/1)
    https://comptox.epa.gov/dashboard/DTXSID50932620
  3. Wikidata
    2-(Diethylamino)ethyl 2-methyl-2-(2-phenylethoxy)propanoate--hydrogen chloride (1/1)
    https://www.wikidata.org/wiki/Q82908335
  4. PubChem
CONTENTS