1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone

C16H22BrNO3 — CID 102948266

IUPAC1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone
SMILESCC(O)c1ccc(Br)cc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C16H22BrNO3/c1-12(19)14-7-6-13(17)10-15(14)21-11-16(20)18-8-4-2-3-5-9-18/h6-7,10,12,19H,2-5,8-9,11H2,1H3
InChIKeyMKOVBRBARMWRPS-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.28
Rot. Bonds4

About 1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone

1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone (PubChem CID 102948266) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone
PubChem CID102948266
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone
SMILESCC(O)c1ccc(Br)cc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C16H22BrNO3/c1-12(19)14-7-6-13(17)10-15(14)21-11-16(20)18-8-4-2-3-5-9-18/h6-7,10,12,19H,2-5,8-9,11H2,1H3
InChIKeyMKOVBRBARMWRPS-UHFFFAOYSA-N
XLogP3.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone
CID 63365992
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 78932602
2-[2-[(1S)-1-hydroxyethyl]-5-methoxyphenoxy]-1-piperidin-1-ylethanone
CID 82002837
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 19201398
2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 102946345
2-[2-(1-hydroxyethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 43504036
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
CID 115918563
1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone
CID 63364408
1-(azepan-1-yl)-2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]ethanone
CID 78933520
2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 102949129
2-[2-(1-hydroxyethyl)-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650116
2-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650745

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone (CID 102948266) is 1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone is CC(O)c1ccc(Br)cc1OCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone?
The InChIKey is MKOVBRBARMWRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-12(19)14-7-6-13(17)10-15(14)21-11-16(20)18-8-4-2-3-5-9-18/h6-7,10,12,19H,2-5,8-9,11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone?
1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone has a molecular weight of 356.26 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone is sourced from PubChem (CID 102948266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).