2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

C14H20Br2Cl2N2O2 — CID 171283674

IUPAC2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@@H](c1cc(OC)c(O)c(Br)c1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18Br2N2O2.2ClH/c1-3-10(18-6-4-17-5-7-18)9-8-11(20-2)14(19)13(16)12(9)15;;/h3,8,10,17,19H,1,4-7H2,2H3;2*1H/t10-;;/m0../s1
InChIKeyFNXJIBXRXBQMKI-XRIOVQLTSA-N
MW479.04 g/mol
LogP3.90
Rot. Bonds4

About 2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (PubChem CID 171283674) has the molecular formula C14H20Br2Cl2N2O2 and a molecular weight of 479.04 g/mol. Its IUPAC name is 2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
PubChem CID171283674
Molecular FormulaC14H20Br2Cl2N2O2
Molecular Weight479.04 g/mol
Exact Mass475.93
IUPAC Name2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@@H](c1cc(OC)c(O)c(Br)c1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18Br2N2O2.2ClH/c1-3-10(18-6-4-17-5-7-18)9-8-11(20-2)14(19)13(16)12(9)15;;/h3,8,10,17,19H,1,4-7H2,2H3;2*1H/t10-;;/m0../s1
InChIKeyFNXJIBXRXBQMKI-XRIOVQLTSA-N
XLogP3.90
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.04
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-methoxy-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171294673
1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171295771
2,3-dibromo-6-methoxy-4-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171296289
2,3-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296298
2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171296326
2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296318
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171288214
3-methoxy-4-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171287117
2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171177971
2,3-dibromo-4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-6-methoxyphenol
CID 171296305
2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171190339
2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171296778

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The IUPAC name of 2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (CID 171283674) is 2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The canonical SMILES for 2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is C=C[C@@H](c1cc(OC)c(O)c(Br)c1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The InChIKey is FNXJIBXRXBQMKI-XRIOVQLTSA-N. The full InChI is InChI=1S/C14H18Br2N2O2.2ClH/c1-3-10(18-6-4-17-5-7-18)9-8-11(20-2)14(19)13(16)12(9)15;;/h3,8,10,17,19H,1,4-7H2,2H3;2*1H/t10-;;/m0../s1.
What are the key properties of 2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride has a molecular weight of 479.04 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171283674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).