1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone

C17H24BrNO2 — CID 19201423

IUPAC1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone
SMILESCCCc1ccc(OCC(=O)N2CCCCCC2)c(Br)c1
InChIInChI=1S/C17H24BrNO2/c1-2-7-14-8-9-16(15(18)12-14)21-13-17(20)19-10-5-3-4-6-11-19/h8-9,12H,2-7,10-11,13H2,1H3
InChIKeyKPTAIBOLTAVFHT-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.18
Rot. Bonds5

About 1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone

1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone (PubChem CID 19201423) 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-propylphenoxy)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone
PubChem CID19201423
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone
SMILESCCCc1ccc(OCC(=O)N2CCCCCC2)c(Br)c1
InChIInChI=1S/C17H24BrNO2/c1-2-7-14-8-9-16(15(18)12-14)21-13-17(20)19-10-5-3-4-6-11-19/h8-9,12H,2-7,10-11,13H2,1H3
InChIKeyKPTAIBOLTAVFHT-UHFFFAOYSA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone
CID 55147902
1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 54793766
2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone
CID 154897691
2-(2-bromo-4-propylphenoxy)-N-cycloheptylacetamide
CID 19201484
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
2-[4-(aminomethyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 28967218
2-[2-bromo-4-(methylaminomethyl)phenoxy]-1-morpholin-4-ylethanone
CID 63045841
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 43238325
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 19201398
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 32769707
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone
CID 63365992

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone (CID 19201423) is 1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone is CCCc1ccc(OCC(=O)N2CCCCCC2)c(Br)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone?
The InChIKey is KPTAIBOLTAVFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-2-7-14-8-9-16(15(18)12-14)21-13-17(20)19-10-5-3-4-6-11-19/h8-9,12H,2-7,10-11,13H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone?
1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone has a molecular weight of 354.29 g/mol, XLogP of 4.18, 5 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-propylphenoxy)ethanone is sourced from PubChem (CID 19201423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).