1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride

C13H20BrCl2N3 — CID 171276411

IUPAC1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1cccc(Br)n1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H18BrN3.2ClH/c1-2-4-12(17-9-7-15-8-10-17)11-5-3-6-13(14)16-11;;/h2-3,5-6,12,15H,1,4,7-10H2;2*1H/t12-;;/m0../s1
InChIKeyAFLXXFAIRUMETD-LTCKWSDVSA-N
MW369.13 g/mol
LogP3.21
Rot. Bonds4

About 1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171276411) has the molecular formula C13H20BrCl2N3 and a molecular weight of 369.13 g/mol. Its IUPAC name is 1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171276411
Molecular FormulaC13H20BrCl2N3
Molecular Weight369.13 g/mol
Exact Mass367.02
IUPAC Name1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1cccc(Br)n1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H18BrN3.2ClH/c1-2-4-12(17-9-7-15-8-10-17)11-5-3-6-13(14)16-11;;/h2-3,5-6,12,15H,1,4,7-10H2;2*1H/t12-;;/m0../s1
InChIKeyAFLXXFAIRUMETD-LTCKWSDVSA-N
XLogP3.21
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.13
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(6-bromo-2-pyridinyl)propyl]piperazine;dihydrochloride
CID 171289028
1-[(1S)-1-(6-bromo-2-pyridinyl)-2-cyclopropylethyl]piperazine
CID 171276428
1-[(1R)-1-(6-bromo-2-pyridinyl)butyl]piperazine;dihydrochloride
CID 171289052
1-[(1S)-1-(6-bromo-2-pyridinyl)hexyl]piperazine
CID 171308991
1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171285069
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171169529
1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171289859
1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
CID 171163917
1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171289031
1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride
CID 171273130
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664
1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171289046

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride (CID 171276411) is 1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@@H](c1cccc(Br)n1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is AFLXXFAIRUMETD-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H18BrN3.2ClH/c1-2-4-12(17-9-7-15-8-10-17)11-5-3-6-13(14)16-11;;/h2-3,5-6,12,15H,1,4,7-10H2;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(6-bromo-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 369.13 g/mol, XLogP of 3.21, 4 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-2-pyridinyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171276411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).