1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol

C20H24BrNO3 — CID 141118408

IUPAC1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol
SMILESOC1CCN(CC(O)c2cc(Br)ccc2OCc2ccccc2)CC1
InChIInChI=1S/C20H24BrNO3/c21-16-6-7-20(25-14-15-4-2-1-3-5-15)18(12-16)19(24)13-22-10-8-17(23)9-11-22/h1-7,12,17,19,23-24H,8-11,13-14H2
InChIKeyDGPXPWPRSUWAPY-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.52
Rot. Bonds6

About 1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol

1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol (PubChem CID 141118408) has the molecular formula C20H24BrNO3 and a molecular weight of 406.32 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol
PubChem CID141118408
Molecular FormulaC20H24BrNO3
Molecular Weight406.32 g/mol
Exact Mass405.09
IUPAC Name1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol
SMILESOC1CCN(CC(O)c2cc(Br)ccc2OCc2ccccc2)CC1
InChIInChI=1S/C20H24BrNO3/c21-16-6-7-20(25-14-15-4-2-1-3-5-15)18(12-16)19(24)13-22-10-8-17(23)9-11-22/h1-7,12,17,19,23-24H,8-11,13-14H2
InChIKeyDGPXPWPRSUWAPY-UHFFFAOYSA-N
XLogP3.52
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol?
The IUPAC name of 1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol (CID 141118408) is 1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol is OC1CCN(CC(O)c2cc(Br)ccc2OCc2ccccc2)CC1.
What is the InChIKey of 1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol?
The InChIKey is DGPXPWPRSUWAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO3/c21-16-6-7-20(25-14-15-4-2-1-3-5-15)18(12-16)19(24)13-22-10-8-17(23)9-11-22/h1-7,12,17,19,23-24H,8-11,13-14H2.
What are the key properties of 1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol?
1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol has a molecular weight of 406.32 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol is sourced from PubChem (CID 141118408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).