1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one

C13H24BrNO2 — CID 114781639

IUPAC1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CC(CBr)OC(C)(C)C1
InChIInChI=1S/C13H24BrNO2/c1-5-10(6-2)12(16)15-8-11(7-14)17-13(3,4)9-15/h10-11H,5-9H2,1-4H3
InChIKeyPFPZBKMUHHLVOP-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.82
Rot. Bonds4

About 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one

1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one (PubChem CID 114781639) has the molecular formula C13H24BrNO2 and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one
PubChem CID114781639
Molecular FormulaC13H24BrNO2
Molecular Weight306.24 g/mol
Exact Mass305.10
IUPAC Name1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CC(CBr)OC(C)(C)C1
InChIInChI=1S/C13H24BrNO2/c1-5-10(6-2)12(16)15-8-11(7-14)17-13(3,4)9-15/h10-11H,5-9H2,1-4H3
InChIKeyPFPZBKMUHHLVOP-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-cyclopropylethanone
CID 114781655
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]nonan-1-one
CID 114781544
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-ethylthiophen-2-yl)methanone
CID 114781702
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(4-ethoxyphenyl)methanone
CID 114781680
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(2,4,6-trifluorophenyl)methanone
CID 114781494
(5-bromofuran-2-yl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781615
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3,4-dimethylphenyl)methanone
CID 114781527
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone
CID 114781574
(2S)-2-amino-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-methylpentan-1-one
CID 104969811
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 114781472
(5-bromo-2-chlorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781649
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122961

Frequently Asked Questions

What is the IUPAC name of 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one (CID 114781639) is 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CC(CBr)OC(C)(C)C1.
What is the InChIKey of 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one?
The InChIKey is PFPZBKMUHHLVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO2/c1-5-10(6-2)12(16)15-8-11(7-14)17-13(3,4)9-15/h10-11H,5-9H2,1-4H3.
What are the key properties of 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one?
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one has a molecular weight of 306.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 114781639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).