1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride

C16H26BrCl3N2 — CID 171309040

IUPAC1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1cc(Br)ccc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24BrClN2.2ClH/c1-2-3-4-5-16(20-10-8-19-9-11-20)14-12-13(17)6-7-15(14)18;;/h6-7,12,16,19H,2-5,8-11H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyFRURIAIHRRWQGQ-SQKCAUCHSA-N
MW432.66 g/mol
LogP5.47
Rot. Bonds6

About 1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride

1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride (PubChem CID 171309040) has the molecular formula C16H26BrCl3N2 and a molecular weight of 432.66 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride
PubChem CID171309040
Molecular FormulaC16H26BrCl3N2
Molecular Weight432.66 g/mol
Exact Mass430.03
IUPAC Name1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1cc(Br)ccc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24BrClN2.2ClH/c1-2-3-4-5-16(20-10-8-19-9-11-20)14-12-13(17)6-7-15(14)18;;/h6-7,12,16,19H,2-5,8-11H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyFRURIAIHRRWQGQ-SQKCAUCHSA-N
XLogP5.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.66
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(5-bromo-2-chlorophenyl)pentyl]piperazine
CID 171309037
1-[(1S)-1-(5-bromo-2-chlorophenyl)-4-methylpentyl]piperazine
CID 171310107
1-[(1S)-1-(2-chloro-5-fluorophenyl)pentyl]piperazine;hydrochloride
CID 171164586
1-[(1R)-1-(2,5-dibromophenyl)pentyl]piperazine
CID 171308409
5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171307789
5-bromo-2-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309087
1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171276906
1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171307633
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]piperazine
CID 171182413
5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride
CID 171307876
1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine
CID 171309205
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309341

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride (CID 171309040) is 1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride is CCCCC[C@@H](c1cc(Br)ccc1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride?
The InChIKey is FRURIAIHRRWQGQ-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H24BrClN2.2ClH/c1-2-3-4-5-16(20-10-8-19-9-11-20)14-12-13(17)6-7-15(14)18;;/h6-7,12,16,19H,2-5,8-11H2,1H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride?
1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride has a molecular weight of 432.66 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171309040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).