chempirical

Sertraline

C17H17Cl2NCAS 79617-96-2306.23 g/mol

Open in Covalent MOL file
HNClCl
Aryl halideSecondary amine

Properties

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

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

Similar compounds

Sertraline hydrochloride79559-97-092 % similar Rel-(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine hydrochloride (1:1)79617-99-592 % similar 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 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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