3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

C15H22BrCl3N2O — CID 171297712

IUPAC3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@@H](c1c(Br)ccc(Cl)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20BrClN2O.2ClH/c1-2-3-4-13(19-9-7-18-8-10-19)14-11(16)5-6-12(17)15(14)20;;/h2,5-6,13,18,20H,1,3-4,7-10H2;2*1H/t13-;;/m0../s1
InChIKeyUJGZKEOQOAHFQF-GXKRWWSZSA-N
MW432.62 g/mol
LogP4.56
Rot. Bonds5

About 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (PubChem CID 171297712) has the molecular formula C15H22BrCl3N2O and a molecular weight of 432.62 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
PubChem CID171297712
Molecular FormulaC15H22BrCl3N2O
Molecular Weight432.62 g/mol
Exact Mass430.00
IUPAC Name3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@@H](c1c(Br)ccc(Cl)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20BrClN2O.2ClH/c1-2-3-4-13(19-9-7-18-8-10-19)14-11(16)5-6-12(17)15(14)20;;/h2,5-6,13,18,20H,1,3-4,7-10H2;2*1H/t13-;;/m0../s1
InChIKeyUJGZKEOQOAHFQF-GXKRWWSZSA-N
XLogP4.56
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 54.56
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

6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297552
6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300030
6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171302070
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298672
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297703
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298950
3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol
CID 171297705
1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine
CID 171282007
1-[(1R)-1-(2,6-dichlorophenyl)pent-4-enyl]piperazine
CID 171284992
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300155
1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)pent-4-enyl]piperazine
CID 171296385

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The IUPAC name of 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (CID 171297712) is 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.
What is the SMILES notation for 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The canonical SMILES for 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is C=CCC[C@@H](c1c(Br)ccc(Cl)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The InChIKey is UJGZKEOQOAHFQF-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H20BrClN2O.2ClH/c1-2-3-4-13(19-9-7-18-8-10-19)14-11(16)5-6-12(17)15(14)20;;/h2,5-6,13,18,20H,1,3-4,7-10H2;2*1H/t13-;;/m0../s1.
What are the key properties of 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride has a molecular weight of 432.62 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171297712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).