1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone

C16H22BrNO3 — CID 114781425

IUPAC1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CC(CBr)OC(C)(C)C2)c1
InChIInChI=1S/C16H22BrNO3/c1-16(2)11-18(10-14(9-17)21-16)15(19)8-12-5-4-6-13(7-12)20-3/h4-7,14H,8-11H2,1-3H3
InChIKeyWCGWZCVXKSASQD-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.64
Rot. Bonds4

About 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone

1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 114781425) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID114781425
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CC(CBr)OC(C)(C)C2)c1
InChIInChI=1S/C16H22BrNO3/c1-16(2)11-18(10-14(9-17)21-16)15(19)8-12-5-4-6-13(7-12)20-3/h4-7,14H,8-11H2,1-3H3
InChIKeyWCGWZCVXKSASQD-UHFFFAOYSA-N
XLogP2.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-phenylethanone
CID 114781637
2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 114778963
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-chlorophenyl)ethanone
CID 114781279
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787
1-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-2-pyridin-3-ylethanone
CID 129485565
1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 118550657
1-(2-benzyl-6-methylmorpholin-4-yl)-2-(3-methoxyphenyl)ethanone
CID 110706988
2-(5-methoxy-1H-indol-3-yl)-1-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 129485500
1-[2-(3-methoxyphenyl)acetyl]-N-methylazetidine-3-carboxamide
CID 136532081
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methoxyphenyl)ethanone
CID 114778686
2-(2,4-dimethoxyphenyl)-1-[(6R)-2,2,6-trimethylmorpholin-4-yl]ethanone
CID 95586217
[4-[(3-methoxyphenyl)methyl]-6,6-dimethylmorpholin-2-yl]methanamine
CID 114782598

Frequently Asked Questions

What is the IUPAC name of 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone (CID 114781425) is 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CC(CBr)OC(C)(C)C2)c1.
What is the InChIKey of 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is WCGWZCVXKSASQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-16(2)11-18(10-14(9-17)21-16)15(19)8-12-5-4-6-13(7-12)20-3/h4-7,14H,8-11H2,1-3H3.
What are the key properties of 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone?
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 356.26 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 114781425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).