2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride

C13H18BrClN2O — CID 119416494

IUPAC2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Br)cc1)N1CCCNCC1
InChIInChI=1S/C13H17BrN2O.ClH/c14-12-4-2-11(3-5-12)10-13(17)16-8-1-6-15-7-9-16;/h2-5,15H,1,6-10H2;1H
InChIKeyYZYIEOOFTZPRSV-UHFFFAOYSA-N
MW333.66 g/mol
LogP2.24
Rot. Bonds2

About 2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride

2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride (PubChem CID 119416494) has the molecular formula C13H18BrClN2O and a molecular weight of 333.66 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
PubChem CID119416494
Molecular FormulaC13H18BrClN2O
Molecular Weight333.66 g/mol
Exact Mass332.03
IUPAC Name2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Br)cc1)N1CCCNCC1
InChIInChI=1S/C13H17BrN2O.ClH/c14-12-4-2-11(3-5-12)10-13(17)16-8-1-6-15-7-9-16;/h2-5,15H,1,6-10H2;1H
InChIKeyYZYIEOOFTZPRSV-UHFFFAOYSA-N
XLogP2.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-1-(1,3-oxazinan-3-yl)ethanone
CID 110739668
2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone
CID 82308497
1-[4-[2-(4-bromophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796892
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
2-(4-bromophenyl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186980
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one
CID 119418139
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119416654
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
2-(4-butylphenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119403589
2-[4-(2-methylpropyl)phenyl]-1-piperazin-1-ylethanone
CID 82132922
1-piperazin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82132544

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride (CID 119416494) is 2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride is Cl.O=C(Cc1ccc(Br)cc1)N1CCCNCC1.
What is the InChIKey of 2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
The InChIKey is YZYIEOOFTZPRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O.ClH/c14-12-4-2-11(3-5-12)10-13(17)16-8-1-6-15-7-9-16;/h2-5,15H,1,6-10H2;1H.
What are the key properties of 2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride has a molecular weight of 333.66 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119416494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).