1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone

C14H18BrNO3 — CID 81204142

IUPAC1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC(CO)OCC2C)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-9-8-19-12(7-17)6-16(9)14-4-3-11(10(2)18)5-13(14)15/h3-5,9,12,17H,6-8H2,1-2H3
InChIKeyDPKSPLZOMSLMFG-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.24
Rot. Bonds3

About 1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone

1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone (PubChem CID 81204142) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone
PubChem CID81204142
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC(CO)OCC2C)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-9-8-19-12(7-17)6-16(9)14-4-3-11(10(2)18)5-13(14)15/h3-5,9,12,17H,6-8H2,1-2H3
InChIKeyDPKSPLZOMSLMFG-UHFFFAOYSA-N
XLogP2.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone (CID 81204142) is 1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone is CC(=O)c1ccc(N2CC(CO)OCC2C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone?
The InChIKey is DPKSPLZOMSLMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-8-19-12(7-17)6-16(9)14-4-3-11(10(2)18)5-13(14)15/h3-5,9,12,17H,6-8H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone?
1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone has a molecular weight of 328.21 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone is sourced from PubChem (CID 81204142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).