4-(4-bromo-2-propan-2-ylphenoxy)azepane

C15H22BrNO — CID 113303037

IUPAC4-(4-bromo-2-propan-2-ylphenoxy)azepane
SMILESCC(C)c1cc(Br)ccc1OC1CCCNCC1
InChIInChI=1S/C15H22BrNO/c1-11(2)14-10-12(16)5-6-15(14)18-13-4-3-8-17-9-7-13/h5-6,10-11,13,17H,3-4,7-9H2,1-2H3
InChIKeyRYZWFOABEWJHHI-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.09
Rot. Bonds3

About 4-(4-bromo-2-propan-2-ylphenoxy)azepane

4-(4-bromo-2-propan-2-ylphenoxy)azepane (PubChem CID 113303037) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-(4-bromo-2-propan-2-ylphenoxy)azepane.

Molecular Properties

Compound Name4-(4-bromo-2-propan-2-ylphenoxy)azepane
PubChem CID113303037
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name4-(4-bromo-2-propan-2-ylphenoxy)azepane
SMILESCC(C)c1cc(Br)ccc1OC1CCCNCC1
InChIInChI=1S/C15H22BrNO/c1-11(2)14-10-12(16)5-6-15(14)18-13-4-3-8-17-9-7-13/h5-6,10-11,13,17H,3-4,7-9H2,1-2H3
InChIKeyRYZWFOABEWJHHI-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-bromo-2-methylphenoxy)azepane
CID 107286395
(1S)-1-(5-bromo-2-cycloheptyloxyphenyl)ethanamine
CID 82926734
1-(5-bromo-2-cyclohexyloxyphenyl)ethanamine
CID 62369537
1-(5-bromo-2-cyclobutyloxyphenyl)-N-methylethanamine
CID 82976387
(3R)-3-(4-chloro-2-propan-2-ylphenoxy)piperidine
CID 86322323
1-(5-bromo-2-cycloheptyloxyphenyl)-N-methylethanamine
CID 82926596
3-(4-bromo-2-propan-2-ylphenoxy)-N-methylcyclobutan-1-amine
CID 115403052
3-(5-bromo-2-cyclobutyloxyphenyl)butanal
CID 117478597
(3R)-3-(4-chloro-2-propan-2-ylphenoxy)pyrrolidine
CID 86322333
(3S)-3-(4-bromo-2-chlorophenoxy)piperidine
CID 86317840
(3S)-3-(4-bromo-2-methylphenoxy)piperidine
CID 26191633
4-(2,5-dibromo-4-methoxyphenoxy)azepane
CID 79404103

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-propan-2-ylphenoxy)azepane?
The IUPAC name of 4-(4-bromo-2-propan-2-ylphenoxy)azepane (CID 113303037) is 4-(4-bromo-2-propan-2-ylphenoxy)azepane.
What is the SMILES notation for 4-(4-bromo-2-propan-2-ylphenoxy)azepane?
The canonical SMILES for 4-(4-bromo-2-propan-2-ylphenoxy)azepane is CC(C)c1cc(Br)ccc1OC1CCCNCC1.
What is the InChIKey of 4-(4-bromo-2-propan-2-ylphenoxy)azepane?
The InChIKey is RYZWFOABEWJHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-11(2)14-10-12(16)5-6-15(14)18-13-4-3-8-17-9-7-13/h5-6,10-11,13,17H,3-4,7-9H2,1-2H3.
What are the key properties of 4-(4-bromo-2-propan-2-ylphenoxy)azepane?
4-(4-bromo-2-propan-2-ylphenoxy)azepane has a molecular weight of 312.25 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-propan-2-ylphenoxy)azepane is sourced from PubChem (CID 113303037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).