Chemical identity

Duloxetine EP Impurity F Racemate / Duloxetine Related Compound D (Inhouse) / Duloxetine 3-Thiophene Isomer Racemate

CAS 116817-27-7 · C18H19NOS

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-13606
PubChem CID11855337
NameDuloxetine EP Impurity F Racemate / Duloxetine Related Compound D (Inhouse) / Duloxetine 3-Thiophene Isomer Racemate
CAS RN116817-27-7
Molecular formulaC18H19NOS
Molecular weight297.41 g/mol
IUPAC nameN-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-3-yl)propan-1-amine
InChIKeyGMHDOCXPDYDKOR-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 11855337
Two-dimensional chemical structure of Duloxetine EP Impurity F Racemate / Duloxetine Related Compound D (Inhouse) / Duloxetine 3-Thiophene Isomer Racemate, CAS 116817-27-7
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres1
Ring count3
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCNCCC(C1=CSC=C1)OC2=CC=CC3=CC=CC=C32
InChINot listed
Formula from structureC18H19NOS
Molecular weight from structure297.41 g/mol

03Stereochemistry

The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.

Defined centres0Structure assigned
Unassigned centres1Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

2 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Duloxetine EP Impurity F Racemate / Duloxetine Related Compound D (Inhouse) / Duloxetine 3-Thiophene Isomer Racemate with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Duloxetine EP Impurity F Racemate / Duloxetine Related Compound D (Inhouse) / Duloxetine 3-Thiophene Isomer Racemate, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C18H18N2O2S
Candidate SMILES
CN(CCC(Oc1cccc2ccccc12)c1ccsc1)N=O

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

05India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 116817-27-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 116817-27-7 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

06Names and relationships

Associated parent compound

Duloxetine

View API and impurity family

Other names

  • 1-(3-Thienyl)-3-(methylamino)propyl 1-naphthyl ether
  • 116817-27-7
  • rac Duloxetine 3-Thiophene Isomer
  • CHEMBL142028
  • N-methyl-3-naphthalen-1-yloxy-3-thiophen-3-ylpropan-1-amine
  • 3-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (gammaS)
  • rac Duloxetine 3-Thiophene Isomer (DISCONTINUED, Offer D746280)
  • (S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-3-yl)propan-1-amine
  • USP Duloxetine Related Compound F
  • Duloxetine Impurity E
  • methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-3-yl)propyl]amine
  • SCHEMBL3967638

Related records from the same parent family

07Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

08Sources