2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

C16H25BrCl2N2O2 — CID 171291164

IUPAC2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=C(C)C[C@H](c1cc(Br)c(O)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23BrN2O2.2ClH/c1-11(2)8-14(19-6-4-18-5-7-19)12-9-13(17)16(20)15(10-12)21-3;;/h9-10,14,18,20H,1,4-8H2,2-3H3;2*1H/t14-;;/m1../s1
InChIKeyNZAPEHYSFHOQBU-FMOMHUKBSA-N
MW428.20 g/mol
LogP3.92
Rot. Bonds5

About 2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171291164) has the molecular formula C16H25BrCl2N2O2 and a molecular weight of 428.20 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171291164
Molecular FormulaC16H25BrCl2N2O2
Molecular Weight428.20 g/mol
Exact Mass426.05
IUPAC Name2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=C(C)C[C@H](c1cc(Br)c(O)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23BrN2O2.2ClH/c1-11(2)8-14(19-6-4-18-5-7-19)12-9-13(17)16(20)15(10-12)21-3;;/h9-10,14,18,20H,1,4-8H2,2-3H3;2*1H/t14-;;/m1../s1
InChIKeyNZAPEHYSFHOQBU-FMOMHUKBSA-N
XLogP3.92
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.20
LogP ≤ 53.92
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

1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171275617
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
2-bromo-6-methoxy-4-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171278504
1-[(1R)-3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
CID 171286282
2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171296326
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
CID 171273875
1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171295223
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171280922
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171291164) is 2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=C(C)C[C@H](c1cc(Br)c(O)c(OC)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is NZAPEHYSFHOQBU-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H23BrN2O2.2ClH/c1-11(2)8-14(19-6-4-18-5-7-19)12-9-13(17)16(20)15(10-12)21-3;;/h9-10,14,18,20H,1,4-8H2,2-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride has a molecular weight of 428.20 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171291164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).