3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol

C13H17Br2NO2 — CID 110533825

IUPAC3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol
SMILESCN1CCC(O)C(Cc2cc(Br)c(O)c(Br)c2)C1
InChIInChI=1S/C13H17Br2NO2/c1-16-3-2-12(17)9(7-16)4-8-5-10(14)13(18)11(15)6-8/h5-6,9,12,17-18H,2-4,7H2,1H3
InChIKeyGWBDMHLYAPBVAK-UHFFFAOYSA-N
MW379.09 g/mol
LogP2.77
Rot. Bonds2

About 3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol

3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol (PubChem CID 110533825) has the molecular formula C13H17Br2NO2 and a molecular weight of 379.09 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol
PubChem CID110533825
Molecular FormulaC13H17Br2NO2
Molecular Weight379.09 g/mol
Exact Mass376.96
IUPAC Name3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol
SMILESCN1CCC(O)C(Cc2cc(Br)c(O)c(Br)c2)C1
InChIInChI=1S/C13H17Br2NO2/c1-16-3-2-12(17)9(7-16)4-8-5-10(14)13(18)11(15)6-8/h5-6,9,12,17-18H,2-4,7H2,1H3
InChIKeyGWBDMHLYAPBVAK-UHFFFAOYSA-N
XLogP2.77
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-Dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride
CID 45266388
2-(3,5-Dibromo-4-hydroxyphenyl)ethyl-trimethylazanium
CID 21581311
2,6-Dibromo-4-[2-(dimethylamino)ethyl]phenol
CID 71360050
2,6-Dibromo-4-(1-propylazetidin-3-yl)phenol
CID 15941159
2,6-Dibromo-4-[[(4-hydroxycyclohexyl)-methylamino]methyl]phenol
CID 20308243
2,6-Dibromo-4-[[ethyl-(3-hydroxycyclohexyl)amino]methyl]phenol
CID 20308251
2,6-Dibromo-4-[[ethyl-(4-hydroxycyclohexyl)amino]methyl]phenol
CID 20308272
2,6-Dibromo-4-[[(3-hydroxycyclohexyl)-methylamino]methyl]phenol
CID 20308280
4-(3,5-Dibromophenyl)-1-[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol
CID 21186632
2,6-dibromo-4-[[ethyl-[(1R,3S)-3-hydroxycyclohexyl]amino]methyl]phenol
CID 22801899
2,6-dibromo-4-[[[(1R,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenol
CID 22801901
4-(3,5-dibromophenyl)-1-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-ol
CID 54193766

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol?
The IUPAC name of 3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol (CID 110533825) is 3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol.
What is the SMILES notation for 3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol?
The canonical SMILES for 3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol is CN1CCC(O)C(Cc2cc(Br)c(O)c(Br)c2)C1.
What is the InChIKey of 3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol?
The InChIKey is GWBDMHLYAPBVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2/c1-16-3-2-12(17)9(7-16)4-8-5-10(14)13(18)11(15)6-8/h5-6,9,12,17-18H,2-4,7H2,1H3.
What are the key properties of 3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol?
3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol has a molecular weight of 379.09 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 110533825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).