Chemical identity

(S)-N-((R)-1-(naphthalen-1-yl)ethyl)pyrrolidin-3-amine dihydrochloride

CAS 870858-86-9 · C16H20N2.2HCl

01Identity

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

Lazychem IDLC-14875
PubChem CID67407232
Name(S)-N-((R)-1-(naphthalen-1-yl)ethyl)pyrrolidin-3-amine dihydrochloride
CAS RN870858-86-9
Molecular formulaC16H20N2.2HCl
Molecular weight313.27 g/mol
IUPAC name(S)-N-((R)-1-(naphthalen-1-yl)ethyl)pyrrolidin-3-amine dihydrochloride
InChIKeyZGVXBJUAKRUANW-PUODRLBUSA-N

02Structure identifiers

2D structurePubChem CID 67407232
Two-dimensional chemical structure of (S)-N-((R)-1-(naphthalen-1-yl)ethyl)pyrrolidin-3-amine dihydrochloride, CAS 870858-86-9
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, has 1 defined stereocentre. These statements are calculated from the published structure string.

Defined stereocentres1
Unassigned stereocentres1
Ring count3
Secondary amines2
Tertiary amines0
N-methyl amine sites0
SMILESC[C@H](C1=CC=CC2=CC=CC=C21)NC3CCNC3
InChINot listed
Formula from structureC16H20N2
Molecular weight from structure240.35 g/mol

03Stereochemistry

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

Defined centres1Structure assigned
Unassigned centres1Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

1 record

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.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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 site2 candidates
Chemical structure of (S)-N-((R)-1-(naphthalen-1-yl)ethyl)pyrrolidin-3-amine dihydrochloride 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 (S)-N-((R)-1-(naphthalen-1-yl)ethyl)pyrrolidin-3-amine dihydrochloride, 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
C16H19N3O
Candidate SMILES
C[C@H](c1cccc2ccccc12)N(N=O)C1CCNC1
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C16H19N3O
Candidate SMILES
C[C@@H](NC1CCN(N=O)C1)c1cccc2ccccc12

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 870858-86-9 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 870858-86-9 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

Evocalcet

View associated product family

Other names

  • Evocalcet Impurity 27

Related records from the same parent family

No related records are linked by parent name.

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