1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone

C17H24BrNO2 — CID 1319018

IUPAC1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccc(OCC(=O)N2CCCCCC2)c(Br)c1
InChIInChI=1S/C17H24BrNO2/c1-13(2)14-7-8-16(15(18)11-14)21-12-17(20)19-9-5-3-4-6-10-19/h7-8,11,13H,3-6,9-10,12H2,1-2H3
InChIKeyZYRIZJVEUJMDFA-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.35
Rot. Bonds4

About 1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone

1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone (PubChem CID 1319018) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone
PubChem CID1319018
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccc(OCC(=O)N2CCCCCC2)c(Br)c1
InChIInChI=1S/C17H24BrNO2/c1-13(2)14-7-8-16(15(18)11-14)21-12-17(20)19-9-5-3-4-6-10-19/h7-8,11,13H,3-6,9-10,12H2,1-2H3
InChIKeyZYRIZJVEUJMDFA-UHFFFAOYSA-N
XLogP4.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-isopropylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 1319582
1-(Azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone
CID 2202481
2-(2-Bromo-4-methylphenoxy)-1-(piperidin-1-yl)ethanone
CID 795328
2-(2-Bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 868012
2-(2-Bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 1291479
1-[(2-Bromo-4-isopropylphenoxy)acetyl]-4-methylpiperazine
CID 1318258
2-[(2-Bromo-4-methylphenoxy)acetyl]-1,2,3,4-tetrahydroisoquinoline
CID 1370376
1-[(4-Bromophenoxy)acetyl]-3-phenylpyrrolidine
CID 2907732
1-(4-Methyl-1,4-diazepan-1-yl)-2-[4-(propan-2-yl)phenoxy]ethanone
CID 17127034
2-(2-bromo-4-ethylphenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 1815678
1-(Azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone
CID 803031
2-(2-bromo-4-ethylphenoxy)-N-cyclohexylacetamide
CID 832638

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone (CID 1319018) is 1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone is CC(C)c1ccc(OCC(=O)N2CCCCCC2)c(Br)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone?
The InChIKey is ZYRIZJVEUJMDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-13(2)14-7-8-16(15(18)11-14)21-12-17(20)19-9-5-3-4-6-10-19/h7-8,11,13H,3-6,9-10,12H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone?
1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone has a molecular weight of 354.29 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 1319018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).