Rel-(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine hydrochloride (1:1)

C₁₇H₁₈Cl₃NCAS 79617-99-5342.69 g/mol

Open in Covalent MOL file

Aryl halide Secondary amine

Properties

Molecular formula: C₁₇H₁₈Cl₃N
Molar mass: 342.69 g/mol
Exact mass: 341.0505 Da
logP: 5.60Crippen estimate
Polar surface area: 12.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Stereocentres: R, Sin SMILES atom order

Identifiers

CAS number

79617-99-5

SMILES

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

InChIKey

BLFQGGGGFNSJKA-UCUSTMMLNA-N

InChI

InChI=1/C17H17Cl2N.ClH/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;1H/t12-,17+;/s2

Weigh it out

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

Names and synonyms

4 names

1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride (1:1), (1R,4S)-rel-
1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride, trans-(±)-
1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride, (1R,4S)-rel-
1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride, trans-

Work with Rel-(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine hydrochloride (1:1)

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

Sertraline79617-96-292 % similar N-[4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenylidene]methanamine79560-20-646 % similar 4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone79560-19-345 % similar N-[2-(2-Chlorophenyl)-2-hydroxyethyl]propan-2-aminium chloride6933-90-036 % similar 3,4-Dichlorophenylhydrazine hydrochloride19763-90-736 % similar 2-(2-Chlorophenyl)pyrrolidine129540-21-235 % similar Tulobuterol hydrochloride56776-01-335 % similar Maprotiline hydrochloride10347-81-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Sertraline hydrochloride79559-97-0

Elsewhere

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