1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride

C15H26BrCl2N3 — CID 171308984

IUPAC1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1ccc(Br)nc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H24BrN3.2ClH/c1-2-3-4-5-14(19-10-8-17-9-11-19)13-6-7-15(16)18-12-13;;/h6-7,12,14,17H,2-5,8-11H2,1H3;2*1H/t14-;;/m0../s1
InChIKeySETCQDATPIAZOE-UTLKBRERSA-N
MW399.20 g/mol
LogP4.21
Rot. Bonds6

About 1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride

1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride (PubChem CID 171308984) has the molecular formula C15H26BrCl2N3 and a molecular weight of 399.20 g/mol. Its IUPAC name is 1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride
PubChem CID171308984
Molecular FormulaC15H26BrCl2N3
Molecular Weight399.20 g/mol
Exact Mass397.07
IUPAC Name1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1ccc(Br)nc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H24BrN3.2ClH/c1-2-3-4-5-14(19-10-8-17-9-11-19)13-6-7-15(16)18-12-13;;/h6-7,12,14,17H,2-5,8-11H2,1H3;2*1H/t14-;;/m0../s1
InChIKeySETCQDATPIAZOE-UTLKBRERSA-N
XLogP4.21
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.20
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(6-bromo-3-pyridinyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310842
1-[(1S)-1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine
CID 171302598
1-[(1S)-1-(3,4-dibromophenyl)hexyl]piperazine
CID 171309713
1-[(1R)-1-(5-bromo-2-pyridinyl)hexyl]piperazine;dihydrochloride
CID 171307679
1-[(1R)-1-(4-ethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171307483
1-[(1R)-1-(5-bromo-3-pyridinyl)hexyl]piperazine
CID 171307316
1-[(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
CID 171302596
1-[(1S)-1-(5-bromo-3-pyridinyl)pentyl]piperazine;dihydrochloride
CID 171308612
1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308640
1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine
CID 171309533
1-[(1R)-1-(3-chloro-4-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171307770
1-[(1S)-1-(6-bromo-2-pyridinyl)hexyl]piperazine
CID 171308991

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride (CID 171308984) is 1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride is CCCCC[C@@H](c1ccc(Br)nc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride?
The InChIKey is SETCQDATPIAZOE-UTLKBRERSA-N. The full InChI is InChI=1S/C15H24BrN3.2ClH/c1-2-3-4-5-14(19-10-8-17-9-11-19)13-6-7-15(16)18-12-13;;/h6-7,12,14,17H,2-5,8-11H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride?
1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride has a molecular weight of 399.20 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171308984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).