3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

C14H20Br2Cl2N2O — CID 171297328

IUPAC3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@@H](c1c(O)cc(Br)cc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18Br2N2O.2ClH/c1-2-3-12(18-6-4-17-5-7-18)14-11(16)8-10(15)9-13(14)19;;/h2,8-9,12,17,19H,1,3-7H2;2*1H/t12-;;/m0../s1
InChIKeyLVZBYHALZPTEGF-LTCKWSDVSA-N
MW463.04 g/mol
LogP4.28
Rot. Bonds4

About 3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171297328) has the molecular formula C14H20Br2Cl2N2O and a molecular weight of 463.04 g/mol. Its IUPAC name is 3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171297328
Molecular FormulaC14H20Br2Cl2N2O
Molecular Weight463.04 g/mol
Exact Mass459.93
IUPAC Name3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@@H](c1c(O)cc(Br)cc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18Br2N2O.2ClH/c1-2-3-12(18-6-4-17-5-7-18)14-11(16)8-10(15)9-13(14)19;;/h2,8-9,12,17,19H,1,3-7H2;2*1H/t12-;;/m0../s1
InChIKeyLVZBYHALZPTEGF-LTCKWSDVSA-N
XLogP4.28
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.04
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171299797
3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171299804
2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
CID 171284666
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171278608
3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297648
3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285570
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297968
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride
CID 171287417
1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine
CID 171163997
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298167
1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171285069

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171297328) is 3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=CC[C@@H](c1c(O)cc(Br)cc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is LVZBYHALZPTEGF-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H18Br2N2O.2ClH/c1-2-3-12(18-6-4-17-5-7-18)14-11(16)8-10(15)9-13(14)19;;/h2,8-9,12,17,19H,1,3-7H2;2*1H/t12-;;/m0../s1.
What are the key properties of 3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride has a molecular weight of 463.04 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171297328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).