Sertraline

C₁₇H₁₇Cl₂NCAS 79617-96-2306.23 g/mol

Open in Covalent MOL file

Aryl halide Secondary amine

Properties

Molecular formula: C₁₇H₁₇Cl₂N
Molar mass: 306.23 g/mol
Exact mass: 305.0738 Da
pKa: 8
logP: 5.18Crippen estimate
Polar surface area: 12.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H411 Toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

Identifiers

CAS number

79617-96-2

SMILES

CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21

InChIKey

VGKDLMBJGBXTGI-SJCJKPOMSA-N

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/t12-,17-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1S,4S)-
1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1S-cis)-
(1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine
CP 51974
(+)-Sertraline
(1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthaleneamine

Work with Sertraline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sertraline hydrochloride79559-97-0Salt Rel-(1R,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine hydrochloride (1:1)79617-99-5Salt, diastereomer

Similar compounds

N-[4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenylidene]methanamine79560-20-649 % similar 4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone79560-19-348 % similar 2-(2-Chlorophenyl)pyrrolidine129540-21-238 % similar 3,4-Dichloro-N-methylaniline40750-59-237 % similar 1,2-Diphenylethyl-N-methylamine53663-25-534 % similar Diclofensine67165-56-433 % similar Clorprenaline3811-25-432 % similar (1R)-1-(2-Chlorophenyl)ethan-1-ol120466-66-232 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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