2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol

C16H24Br2N2O3 — CID 171190339

IUPAC2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol
SMILESCOc1cc([C@H](N2CCNCC2)C(C)(C)CO)c(Br)c(Br)c1O
InChIInChI=1S/C16H24Br2N2O3/c1-16(2,9-21)15(20-6-4-19-5-7-20)10-8-11(23-3)14(22)13(18)12(10)17/h8,15,19,21-22H,4-7,9H2,1-3H3/t15-/m0/s1
InChIKeyMCOQHMDPWCDWBZ-HNNXBMFYSA-N
MW452.19 g/mol
LogP2.89
Rot. Bonds5

About 2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol

2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol (PubChem CID 171190339) has the molecular formula C16H24Br2N2O3 and a molecular weight of 452.19 g/mol. Its IUPAC name is 2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol.

Molecular Properties

Compound Name2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol
PubChem CID171190339
Molecular FormulaC16H24Br2N2O3
Molecular Weight452.19 g/mol
Exact Mass450.02
IUPAC Name2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol
SMILESCOc1cc([C@H](N2CCNCC2)C(C)(C)CO)c(Br)c(Br)c1O
InChIInChI=1S/C16H24Br2N2O3/c1-16(2,9-21)15(20-6-4-19-5-7-20)10-8-11(23-3)14(22)13(18)12(10)17/h8,15,19,21-22H,4-7,9H2,1-3H3/t15-/m0/s1
InChIKeyMCOQHMDPWCDWBZ-HNNXBMFYSA-N
XLogP2.89
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.19
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190541
(3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190515
(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189970
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
4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171190492
2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171177971
2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296318
2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171296326
2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171283674
5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol;hydrochloride
CID 171189857
2,3-dibromo-4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-6-methoxyphenol
CID 171296305

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol?
The IUPAC name of 2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol (CID 171190339) is 2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol.
What is the SMILES notation for 2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol?
The canonical SMILES for 2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol is COc1cc([C@H](N2CCNCC2)C(C)(C)CO)c(Br)c(Br)c1O.
What is the InChIKey of 2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol?
The InChIKey is MCOQHMDPWCDWBZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24Br2N2O3/c1-16(2,9-21)15(20-6-4-19-5-7-20)10-8-11(23-3)14(22)13(18)12(10)17/h8,15,19,21-22H,4-7,9H2,1-3H3/t15-/m0/s1.
What are the key properties of 2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol?
2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol has a molecular weight of 452.19 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol is sourced from PubChem (CID 171190339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).