2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol

C15H21BrN2O3 — CID 51629102

IUPAC2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(Cc2cc3c(cc2Br)OCCO3)CC1
InChIInChI=1S/C15H21BrN2O3/c16-13-10-15-14(20-7-8-21-15)9-12(13)11-18-3-1-17(2-4-18)5-6-19/h9-10,19H,1-8,11H2
InChIKeyOHWDYIWSCFJXJW-UHFFFAOYSA-N
MW357.25 g/mol
LogP1.33
Rot. Bonds4

About 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol

2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol (PubChem CID 51629102) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol
PubChem CID51629102
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(Cc2cc3c(cc2Br)OCCO3)CC1
InChIInChI=1S/C15H21BrN2O3/c16-13-10-15-14(20-7-8-21-15)9-12(13)11-18-3-1-17(2-4-18)5-6-19/h9-10,19H,1-8,11H2
InChIKeyOHWDYIWSCFJXJW-UHFFFAOYSA-N
XLogP1.33
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol (CID 51629102) is 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol is OCCN1CCN(Cc2cc3c(cc2Br)OCCO3)CC1.
What is the InChIKey of 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol?
The InChIKey is OHWDYIWSCFJXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c16-13-10-15-14(20-7-8-21-15)9-12(13)11-18-3-1-17(2-4-18)5-6-19/h9-10,19H,1-8,11H2.
What are the key properties of 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol?
2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol has a molecular weight of 357.25 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 51629102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).