2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride

C16H24Br2Cl2N2O2 — CID 171296318

IUPAC2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
SMILESCOc1cc([C@@H](CC2CC2)N2CCNCC2)c(Br)c(Br)c1O.Cl.Cl
InChIInChI=1S/C16H22Br2N2O2.2ClH/c1-22-13-9-11(14(17)15(18)16(13)21)12(8-10-2-3-10)20-6-4-19-5-7-20;;/h9-10,12,19,21H,2-8H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyRJJIITFMNMEQEG-CURYUGHLSA-N
MW507.09 g/mol
LogP4.52
Rot. Bonds5

About 2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride

2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride (PubChem CID 171296318) has the molecular formula C16H24Br2Cl2N2O2 and a molecular weight of 507.09 g/mol. Its IUPAC name is 2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride.

Molecular Properties

Compound Name2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
PubChem CID171296318
Molecular FormulaC16H24Br2Cl2N2O2
Molecular Weight507.09 g/mol
Exact Mass503.96
IUPAC Name2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
SMILESCOc1cc([C@@H](CC2CC2)N2CCNCC2)c(Br)c(Br)c1O.Cl.Cl
InChIInChI=1S/C16H22Br2N2O2.2ClH/c1-22-13-9-11(14(17)15(18)16(13)21)12(8-10-2-3-10)20-6-4-19-5-7-20;;/h9-10,12,19,21H,2-8H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyRJJIITFMNMEQEG-CURYUGHLSA-N
XLogP4.52
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.09
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171177971
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-[(R)-cyclopentyl(piperazin-1-yl)methyl]-6-methoxyphenol
CID 171296305
2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol
CID 171283687
2,3-dibromo-6-methoxy-4-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171296289
2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171283674
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171278888
1-[(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171282985
2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171190339
1-[(1S)-2-cyclopropyl-1-(2,3,4-trimethoxyphenyl)ethyl]piperazine
CID 171273829
1-[(1S)-2-cyclopropyl-1-(2,4,6-trimethoxyphenyl)ethyl]piperazine
CID 171274739

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride?
The IUPAC name of 2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride (CID 171296318) is 2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride.
What is the SMILES notation for 2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride?
The canonical SMILES for 2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride is COc1cc([C@@H](CC2CC2)N2CCNCC2)c(Br)c(Br)c1O.Cl.Cl.
What is the InChIKey of 2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride?
The InChIKey is RJJIITFMNMEQEG-CURYUGHLSA-N. The full InChI is InChI=1S/C16H22Br2N2O2.2ClH/c1-22-13-9-11(14(17)15(18)16(13)21)12(8-10-2-3-10)20-6-4-19-5-7-20;;/h9-10,12,19,21H,2-8H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride?
2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride has a molecular weight of 507.09 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride is sourced from PubChem (CID 171296318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).