4-(2,5-dibromo-4-methoxyphenoxy)azepane

C13H17Br2NO2 — CID 79404103

IUPAC4-(2,5-dibromo-4-methoxyphenoxy)azepane
SMILESCOc1cc(Br)c(OC2CCCNCC2)cc1Br
InChIInChI=1S/C13H17Br2NO2/c1-17-12-7-11(15)13(8-10(12)14)18-9-3-2-5-16-6-4-9/h7-9,16H,2-6H2,1H3
InChIKeyFMWZODLVOYCIRH-UHFFFAOYSA-N
MW379.09 g/mol
LogP3.74
Rot. Bonds3

About 4-(2,5-dibromo-4-methoxyphenoxy)azepane

4-(2,5-dibromo-4-methoxyphenoxy)azepane (PubChem CID 79404103) has the molecular formula C13H17Br2NO2 and a molecular weight of 379.09 g/mol. Its IUPAC name is 4-(2,5-dibromo-4-methoxyphenoxy)azepane.

Molecular Properties

Compound Name4-(2,5-dibromo-4-methoxyphenoxy)azepane
PubChem CID79404103
Molecular FormulaC13H17Br2NO2
Molecular Weight379.09 g/mol
Exact Mass376.96
IUPAC Name4-(2,5-dibromo-4-methoxyphenoxy)azepane
SMILESCOc1cc(Br)c(OC2CCCNCC2)cc1Br
InChIInChI=1S/C13H17Br2NO2/c1-17-12-7-11(15)13(8-10(12)14)18-9-3-2-5-16-6-4-9/h7-9,16H,2-6H2,1H3
InChIKeyFMWZODLVOYCIRH-UHFFFAOYSA-N
XLogP3.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromo-4-methoxyphenoxy)piperidine
CID 56830635
4-(5-bromo-2-methylphenoxy)azepane
CID 107286395
4-(2-bromo-4-methylphenoxy)piperidine
CID 26191684
(3R)-3-(4-bromo-2,5-dimethoxyphenyl)piperidine
CID 94713053
(3S)-3-(4-bromo-2,5-dimethoxyphenyl)piperidine
CID 94713052
4-(4-bromo-2-propan-2-ylphenoxy)azepane
CID 113303037
4-(4-bromo-2,5-dimethylphenoxy)piperidine
CID 84715274
4-(2-bromo-4-tert-butylphenoxy)piperidine
CID 56830744
3-(2,5-dibromo-4-methoxyphenoxy)-N-methylcyclobutan-1-amine
CID 79403567
4-(2-bromo-4-butan-2-ylphenoxy)piperidine
CID 56830691
4-[2-bromo-4-[(2S)-butan-2-yl]phenoxy]piperidine
CID 86322054
4-(2-methoxy-5-methylphenoxy)piperidine;hydrochloride
CID 118993415

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dibromo-4-methoxyphenoxy)azepane?
The IUPAC name of 4-(2,5-dibromo-4-methoxyphenoxy)azepane (CID 79404103) is 4-(2,5-dibromo-4-methoxyphenoxy)azepane.
What is the SMILES notation for 4-(2,5-dibromo-4-methoxyphenoxy)azepane?
The canonical SMILES for 4-(2,5-dibromo-4-methoxyphenoxy)azepane is COc1cc(Br)c(OC2CCCNCC2)cc1Br.
What is the InChIKey of 4-(2,5-dibromo-4-methoxyphenoxy)azepane?
The InChIKey is FMWZODLVOYCIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2/c1-17-12-7-11(15)13(8-10(12)14)18-9-3-2-5-16-6-4-9/h7-9,16H,2-6H2,1H3.
What are the key properties of 4-(2,5-dibromo-4-methoxyphenoxy)azepane?
4-(2,5-dibromo-4-methoxyphenoxy)azepane has a molecular weight of 379.09 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dibromo-4-methoxyphenoxy)azepane is sourced from PubChem (CID 79404103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).