An official website of the United States government

Benzeneethanamine, 4-(dimethylamino)-alpha,2-dimethyl-, (alphaS)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)

PubChem CID
158616
Structure
Benzeneethanamine, 4-(dimethylamino)-alpha,2-dimethyl-, (alphaS)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)_small.png
Molecular Formula
Synonyms
  • 84257-38-5
  • Benzeneethanamine, 4-(dimethylamino)-alpha,2-dimethyl-, (alphaS)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
  • DTXSID001004542
  • 2,3-Dihydroxybutanedioic acid--4-(2-aminopropyl)-N,N,3-trimethylaniline (1/1)
  • 4-[(2S)-2-Aminopropyl]-N,N,3-trimethylaniline;2,3-dihydroxybutanedioic acid
Molecular Weight
342.39 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzeneethanamine, 4-(dimethylamino)-alpha,2-dimethyl-, (alphaS)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1).png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(2S)-2-aminopropyl]-N,N,3-trimethylaniline;2,3-dihydroxybutanedioic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C12H20N2.C4H6O6/c1-9-7-12(14(3)4)6-5-11(9)8-10(2)13;5-1(3(7)8)2(6)4(9)10/h5-7,10H,8,13H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t10-;/m0./s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

UMJOICUHUUJVPC-PPHPATTJSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=C(C=CC(=C1)N(C)C)C[C@H](C)N.C(C(C(=O)O)O)(C(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H26N2O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

84257-38-5

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
342.39 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
342.17908655 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
342.17908655 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
144Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
302
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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 2019.01.04)

5 Chemical Vendors

6 Classification

6.1 ChemIDplus

7 Information Sources

  1. ChemIDplus
    Benzeneethanamine, 4-(dimethylamino)-alpha,2-dimethyl-, (alphaS)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0084257385
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    2,3-Dihydroxybutanedioic acid--4-(2-aminopropyl)-N,N,3-trimethylaniline (1/1)
    https://comptox.epa.gov/dashboard/DTXSID001004542
  3. Wikidata
    2,3-Dihydroxybutanedioic acid--4-(2-aminopropyl)-N,N,3-trimethylaniline (1/1)
    https://www.wikidata.org/wiki/Q82999607
  4. PubChem
  5. NCBI
CONTENTS