1-(azepan-1-yl)-2-(4-bromophenyl)ethanone

C14H18BrNO — CID 875268

IUPAC1-(azepan-1-yl)-2-(4-bromophenyl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCCCCC1
InChIInChI=1S/C14H18BrNO/c15-13-7-5-12(6-8-13)11-14(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-11H2
InChIKeyMDSQYPIECGFRON-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.39
Rot. Bonds2

About 1-(azepan-1-yl)-2-(4-bromophenyl)ethanone

1-(azepan-1-yl)-2-(4-bromophenyl)ethanone (PubChem CID 875268) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-bromophenyl)ethanone
PubChem CID875268
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name1-(azepan-1-yl)-2-(4-bromophenyl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCCCCC1
InChIInChI=1S/C14H18BrNO/c15-13-7-5-12(6-8-13)11-14(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-11H2
InChIKeyMDSQYPIECGFRON-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-Bromo-phenyl)-1-(2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethanone(HCl)
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2-(4-bromophenyl)-N-cyclohexylacetamide
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2-(4-Bromophenyl)-1-(pyrrolidin-1-yl)ethanone
CID 669928
2-(4-Bromophenyl)-1-morpholinoethanone
CID 875880
(4-Bromophenyl)(4-methyl-1,4-diazepan-1-yl)methanone
CID 6464386
2-(4-bromophenyl)-N-butyl-N-ethylacetamide
CID 2162219
2-(4-bromophenyl)-N-(pentan-2-yl)acetamide
CID 2905249
2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46877999
2-(4-bromophenyl)-N-cyclohexyl-N-ethylacetamide
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2-(4-bromophenyl)-N-cyclopentylacetamide
CID 875826

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-bromophenyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(4-bromophenyl)ethanone (CID 875268) is 1-(azepan-1-yl)-2-(4-bromophenyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-bromophenyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-bromophenyl)ethanone is O=C(Cc1ccc(Br)cc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-bromophenyl)ethanone?
The InChIKey is MDSQYPIECGFRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c15-13-7-5-12(6-8-13)11-14(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-11H2.
What are the key properties of 1-(azepan-1-yl)-2-(4-bromophenyl)ethanone?
1-(azepan-1-yl)-2-(4-bromophenyl)ethanone has a molecular weight of 296.21 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(4-bromophenyl)ethanone is sourced from PubChem (CID 875268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).