1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone

C16H22BrNO3 — CID 116635406

IUPAC1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESCOc1ccc(C(=O)CN2CCCCCC2CO)cc1Br
InChIInChI=1S/C16H22BrNO3/c1-21-16-7-6-12(9-14(16)17)15(20)10-18-8-4-2-3-5-13(18)11-19/h6-7,9,13,19H,2-5,8,10-11H2,1H3
InChIKeyAOJAQZSONVEETD-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.88
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone

1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 116635406) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID116635406
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESCOc1ccc(C(=O)CN2CCCCCC2CO)cc1Br
InChIInChI=1S/C16H22BrNO3/c1-21-16-7-6-12(9-14(16)17)15(20)10-18-8-4-2-3-5-13(18)11-19/h6-7,9,13,19H,2-5,8,10-11H2,1H3
InChIKeyAOJAQZSONVEETD-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone
CID 104690667
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone
CID 116635378
2-(2-ethylpiperidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43227568
1-(3,4-dihydroxyphenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62035024
1-(4-chlorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62035218
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone
CID 116635374
1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 60680649
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43228414
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)ethanone
CID 62036905
1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62036321
1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 63165013
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(3-methylphenyl)ethanone
CID 62035550

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone (CID 116635406) is 1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone is COc1ccc(C(=O)CN2CCCCCC2CO)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is AOJAQZSONVEETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-21-16-7-6-12(9-14(16)17)15(20)10-18-8-4-2-3-5-13(18)11-19/h6-7,9,13,19H,2-5,8,10-11H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone?
1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 356.26 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 116635406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).