Sertraline

Athanor · official

C₁₇H₁₇Cl₂N · 306.2 g/mol

IUPAC name: 4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

Also called Zoloft, Lustral, SSRI

Drugs

Open in Athanor

Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name: 4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
Synonyms: Zoloft, Lustral, SSRI
+ 30 more
DTXSID00861017, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-n-methyl-1-naphthalenamine, RefChem:1069861, DTXCID00196871, 4-(3,4-dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine, (1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine, Sealdin, Zoloft (Salt/Mix), Sertraline Impurity C49, MolMap_000056, SCHEMBL137619, CHEMBL190573, SCHEMBL14028076, SCHEMBL30244837, BDBM86421, HMS3372K14, EDA61798, 4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-napthalenamine, NSC_68617, 4(3,4-DICHLOROPHENYL) 1,2,3,4 TETRAHYDRO-N-METHYL-1-NAPHTHALENAMINE, AKOS015911986, AB25163, CAS_79617-96-2, DB-105907, 1-methylamino-4-(3,4-dichlorophenyl)tetralin, EN300-296116, L000801, (1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthylamine, 4(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthylamine racemate, racemic N-methyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthaleneamine
Molecular formula: C₁₇H₁₇Cl₂N
Empirical formula: C₁₇H₁₇Cl₂N
Molecular weight: 306.2 g/mol
Exact mass: 305.07380
CAS number: 79617-96-2
PubChem CID: 5203
Canonical SMILES: CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
Isomeric SMILES: CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3
InChIKey: VGKDLMBJGBXTGI-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms: 20
Rings: 3
Aromatic rings: 2
Fraction sp³ carbons (Fsp3): 0.29
H-bond donors: 1
H-bond acceptors: 1
Rotatable bonds: 2
TPSA (Å²): 12
Formal charge: 0
XLogP3: 4.8 PubChem
Complexity: 322 PubChem
Stereocenters: 0 defined, 2 undefinedCIP: C3: undefined · C6: undefined
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C66.68%
H5.60%
Cl23.15%
N4.57%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 5.18 Crippen (Wildman and Crippen 1999)
log S (water solubility): -5.31 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.92 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 306.24
log P ≤ 5 (Crippen): 5.18
H-bond donors ≤ 5: 1
H-bond acceptors ≤ 10: 1

Breaks 1 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Synblock Inc, Clearsynth, Hairui Chemical.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.