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

C16H22BrNO3 — CID 114780216

IUPAC1-(2-bromophenyl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one
SMILESCC1(C)CN(CCC(=O)c2ccccc2Br)CC(CO)O1
InChIInChI=1S/C16H22BrNO3/c1-16(2)11-18(9-12(10-19)21-16)8-7-15(20)13-5-3-4-6-14(13)17/h3-6,12,19H,7-11H2,1-2H3
InChIKeyYQJZVDAUJXBMLR-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.49
Rot. Bonds5

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

1-(2-bromophenyl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 114780216) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one
PubChem CID114780216
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name1-(2-bromophenyl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one
SMILESCC1(C)CN(CCC(=O)c2ccccc2Br)CC(CO)O1
InChIInChI=1S/C16H22BrNO3/c1-16(2)11-18(9-12(10-19)21-16)8-7-15(20)13-5-3-4-6-14(13)17/h3-6,12,19H,7-11H2,1-2H3
InChIKeyYQJZVDAUJXBMLR-UHFFFAOYSA-N
XLogP2.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 16192734
CID 16192734
1-(4-Bromophenyl)-3-morpholino-propan-1-one
CID 567715
Benzeneethanaminium, 4-bromo-N-(3-butoxy-2-hydroxypropyl)-N,N-dimethyl-beta-oxo-, bromide
CID 3064905
[2-(4-Bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium
CID 3064906
(2-Bromo-4-fluorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203592
(2-Bromo-5-fluorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203685
1-(4-Fluorophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
CID 81204483
1-(4-Fluorophenyl)-3-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81205084
1-(2-Fluorophenyl)-3-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81213854
1-(2-Fluorophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
CID 81213983
1-(3-Fluorophenyl)-3-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81214216
1-(3-Fluorophenyl)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
CID 81214318

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of 1-(2-bromophenyl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one (CID 114780216) is 1-(2-bromophenyl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for 1-(2-bromophenyl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for 1-(2-bromophenyl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one is CC1(C)CN(CCC(=O)c2ccccc2Br)CC(CO)O1.
What is the InChIKey of 1-(2-bromophenyl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is YQJZVDAUJXBMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-16(2)11-18(9-12(10-19)21-16)8-7-15(20)13-5-3-4-6-14(13)17/h3-6,12,19H,7-11H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one?
1-(2-bromophenyl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 356.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 114780216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).