1-((4'-Chloro-5,5-dimethyl-3,4,5,6-tetrahydro-(1,1'-biphenyl)-2-yl)methyl)piperazine dihydrochloride

C19H29Cl3N2CAS 1628047-87-9391.81 g/mol

Open in Covalent MOL file
NNHClHClHCl
AlkeneAryl halideSecondary amineTertiary amine

Properties

Molecular formula
C19H29Cl3N2
Molar mass
391.81 g/mol
Exact mass
390.1396 Da
logP
5.05Crippen estimate
Polar surface area
15.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1628047-87-9
SMILES
CC1(C)CCC(CN2CCNCC2)=C(c2ccc(Cl)cc2)C1.Cl.Cl
InChIKey
KISZDCHFJKYNFW-UHFFFAOYSA-N
InChI
InChI=1S/C19H27ClN2.2ClH/c1-19(2)8-7-16(14-22-11-9-21-10-12-22)18(13-19)15-3-5-17(20)6-4-15;;/h3-6,21H,7-14H2,1-2H3;2*1H

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Names and synonyms

3 names
  • Piperazine, 1-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-, hydrochloride (1:2)
  • 1-((4′-Chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1′-biphenyl]-2-yl)methyl)piperazine dihydrochloride
  • 1-((2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-enyl)methyl)piperazine dihydrochloride

Work with 1-((4'-Chloro-5,5-dimethyl-3,4,5,6-tetrahydro-(1,1'-biphenyl)-2-yl)methyl)piperazine dihydrochloride

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.

1-((2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazine1228780-72-0Free base

Similar compounds

2-(4-Chlorophenyl)-4,4-dimethyl-cyclohexene-1-carbaldehyde1228837-05-547 % similar 4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid1235865-77-642 % similar 1-(4-Chlorophenyl)piperazine hydrochloride13078-12-140 % similar N-(4-Chlorophenyl)piperazine dihydrochloride38869-46-440 % similar 1-(4-Chlorobenzyl)piperazine23145-88-237 % similar 4-(4-Chlorophenyl)-1,2,5,6-tetrahydropyridine hydrochloride51304-61-136 % similar 4-(4-Chlorobenzoyl)piperidine hydrochloride55695-51-735 % similar 1-(4-Chlorophenyl)piperazine38212-33-834 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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