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

C14H18BrNO3 — CID 81204177

IUPAC1-(3-bromophenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
SMILESCC1COC(CO)CN1CC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-10-9-19-13(8-17)6-16(10)7-14(18)11-3-2-4-12(15)5-11/h2-5,10,13,17H,6-9H2,1H3
InChIKeyXZNFJPLJWMZEHQ-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.71
Rot. Bonds4

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

1-(3-bromophenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone (PubChem CID 81204177) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
PubChem CID81204177
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name1-(3-bromophenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
SMILESCC1COC(CO)CN1CC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-10-9-19-13(8-17)6-16(10)7-14(18)11-3-2-4-12(15)5-11/h2-5,10,13,17H,6-9H2,1H3
InChIKeyXZNFJPLJWMZEHQ-UHFFFAOYSA-N
XLogP1.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(4-hydroxyphenyl)ethanone
CID 81204106
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
CID 81195757
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone
CID 81204408
2-(2,5-dimethylmorpholin-4-yl)-1-(3-methylphenyl)ethanone
CID 43796502
1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-2-one
CID 81204330
1-(3-bromophenyl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43227090
1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-2-one
CID 81204259
(3,5-dibromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 103909324
1-(3-bromophenyl)-2-(2-methylmorpholin-4-yl)ethanone
CID 43794567
1-(2-bromophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
CID 81212923
N-(2,3-dimethylphenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetamide
CID 81212627
(3-bromophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 43420926

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone (CID 81204177) is 1-(3-bromophenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone is CC1COC(CO)CN1CC(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone?
The InChIKey is XZNFJPLJWMZEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10-9-19-13(8-17)6-16(10)7-14(18)11-3-2-4-12(15)5-11/h2-5,10,13,17H,6-9H2,1H3.
What are the key properties of 1-(3-bromophenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone?
1-(3-bromophenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone has a molecular weight of 328.21 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone is sourced from PubChem (CID 81204177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).