2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

C15H20BrNO3 — CID 116635875

IUPAC2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCCCCC1CO
InChIInChI=1S/C15H20BrNO3/c16-12-5-7-14(8-6-12)20-11-15(19)17-9-3-1-2-4-13(17)10-18/h5-8,13,18H,1-4,9-11H2
InChIKeyJXWZCJSMNVWCQW-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.59
Rot. Bonds4

About 2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 116635875) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID116635875
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCCCCC1CO
InChIInChI=1S/C15H20BrNO3/c16-12-5-7-14(8-6-12)20-11-15(19)17-9-3-1-2-4-13(17)10-18/h5-8,13,18H,1-4,9-11H2
InChIKeyJXWZCJSMNVWCQW-UHFFFAOYSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66262292
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 116636305
4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 66262104
2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636323
2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 167892257
2-(3-chlorophenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421400
1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 116636124
1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone
CID 116639088
1-(2-ethylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 78762202
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636221
2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone
CID 104688680

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (CID 116635875) is 2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is O=C(COc1ccc(Br)cc1)N1CCCCCC1CO.
What is the InChIKey of 2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is JXWZCJSMNVWCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-12-5-7-14(8-6-12)20-11-15(19)17-9-3-1-2-4-13(17)10-18/h5-8,13,18H,1-4,9-11H2.
What are the key properties of 2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 342.23 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 116635875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).