2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol

C14H21BrN2O2 — CID 779882

IUPAC2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol
SMILESCOc1ccc(Br)cc1CN1CCN(CCO)CC1
InChIInChI=1S/C14H21BrN2O2/c1-19-14-3-2-13(15)10-12(14)11-17-6-4-16(5-7-17)8-9-18/h2-3,10,18H,4-9,11H2,1H3
InChIKeyIATUYPOJEYPPSP-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.57
Rot. Bonds5

About 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol

2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol (PubChem CID 779882) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol
PubChem CID779882
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol
SMILESCOc1ccc(Br)cc1CN1CCN(CCO)CC1
InChIInChI=1S/C14H21BrN2O2/c1-19-14-3-2-13(15)10-12(14)11-17-6-4-16(5-7-17)8-9-18/h2-3,10,18H,4-9,11H2,1H3
InChIKeyIATUYPOJEYPPSP-UHFFFAOYSA-N
XLogP1.57
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol (CID 779882) is 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol is COc1ccc(Br)cc1CN1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol?
The InChIKey is IATUYPOJEYPPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-19-14-3-2-13(15)10-12(14)11-17-6-4-16(5-7-17)8-9-18/h2-3,10,18H,4-9,11H2,1H3.
What are the key properties of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol?
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol has a molecular weight of 329.24 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 779882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).