2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone

C15H20BrNO3 — CID 114778963

IUPAC2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
SMILESCC1(C)CN(C(=O)Cc2cccc(Br)c2)CC(CO)O1
InChIInChI=1S/C15H20BrNO3/c1-15(2)10-17(8-13(9-18)20-15)14(19)7-11-4-3-5-12(16)6-11/h3-6,13,18H,7-10H2,1-2H3
InChIKeyPNCCRBPPVORUJZ-UHFFFAOYSA-N
MW342.23 g/mol
LogP1.99
Rot. Bonds3

About 2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone

2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone (PubChem CID 114778963) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
PubChem CID114778963
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
SMILESCC1(C)CN(C(=O)Cc2cccc(Br)c2)CC(CO)O1
InChIInChI=1S/C15H20BrNO3/c1-15(2)10-17(8-13(9-18)20-15)14(19)7-11-4-3-5-12(16)6-11/h3-6,13,18H,7-10H2,1-2H3
InChIKeyPNCCRBPPVORUJZ-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-phenylethanone
CID 114781637
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-chlorophenyl)ethanone
CID 114781279
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone
CID 114781425
4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile
CID 114776845
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(methoxymethyl)phenyl]methanone
CID 114778947
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methoxyphenyl)ethanone
CID 114778686
1-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-2-pyridin-3-ylethanone
CID 129485565
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methylphenyl)sulfanylethanone
CID 114778930
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(3-iodophenyl)methanone
CID 114777024
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-fluorophenyl)ethanone
CID 114781549
(3-fluorophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114778918
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-pyridin-4-ylpropan-1-one
CID 114779032

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone (CID 114778963) is 2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone is CC1(C)CN(C(=O)Cc2cccc(Br)c2)CC(CO)O1.
What is the InChIKey of 2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone?
The InChIKey is PNCCRBPPVORUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-15(2)10-17(8-13(9-18)20-15)14(19)7-11-4-3-5-12(16)6-11/h3-6,13,18H,7-10H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone?
2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone has a molecular weight of 342.23 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 114778963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).