1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride

C11H18BrCl2N3 — CID 171289099

IUPAC1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride
SMILESC[C@H](c1cccnc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C11H16BrN3.2ClH/c1-9(15-7-5-13-6-8-15)10-3-2-4-14-11(10)12;;/h2-4,9,13H,5-8H2,1H3;2*1H/t9-;;/m1../s1
InChIKeyJSJSODXLSRIQJJ-KLQYNRQASA-N
MW343.10 g/mol
LogP2.65
Rot. Bonds2

About 1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride

1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride (PubChem CID 171289099) has the molecular formula C11H18BrCl2N3 and a molecular weight of 343.10 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride
PubChem CID171289099
Molecular FormulaC11H18BrCl2N3
Molecular Weight343.10 g/mol
Exact Mass341.01
IUPAC Name1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride
SMILESC[C@H](c1cccnc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C11H16BrN3.2ClH/c1-9(15-7-5-13-6-8-15)10-3-2-4-14-11(10)12;;/h2-4,9,13H,5-8H2,1H3;2*1H/t9-;;/m1../s1
InChIKeyJSJSODXLSRIQJJ-KLQYNRQASA-N
XLogP2.65
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.10
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2-fluoro-3-pyridinyl)ethyl]piperazine;dihydrochloride
CID 171276366
1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine
CID 171276504
1-[1-(2-methoxy-3-pyridinyl)ethyl]piperazine
CID 83890125
1-[(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethyl]piperazine
CID 171289102
1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine
CID 131527981
1-[(R)-(2-bromo-3-pyridinyl)-cyclopentylmethyl]piperazine
CID 171289113
1-[(1S)-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280303
2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 131473200
1-[(1S)-1-(2-ethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171275548
1-[(1S)-1-(2,3-dichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171277279
4-(1-piperazin-1-ylethyl)quinoline
CID 3377936
1-[(1S)-1-(2-chloro-3-pyridinyl)-3-methylbutyl]piperazine
CID 171273149

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride (CID 171289099) is 1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride is C[C@H](c1cccnc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride?
The InChIKey is JSJSODXLSRIQJJ-KLQYNRQASA-N. The full InChI is InChI=1S/C11H16BrN3.2ClH/c1-9(15-7-5-13-6-8-15)10-3-2-4-14-11(10)12;;/h2-4,9,13H,5-8H2,1H3;2*1H/t9-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride has a molecular weight of 343.10 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-bromo-3-pyridinyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171289099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).