4-(5-bromo-2-methylphenoxy)azepane

C13H18BrNO — CID 107286395

IUPAC4-(5-bromo-2-methylphenoxy)azepane
SMILESCc1ccc(Br)cc1OC1CCCNCC1
InChIInChI=1S/C13H18BrNO/c1-10-4-5-11(14)9-13(10)16-12-3-2-7-15-8-6-12/h4-5,9,12,15H,2-3,6-8H2,1H3
InChIKeyHOELVGVWOWNGHF-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.28
Rot. Bonds2

About 4-(5-bromo-2-methylphenoxy)azepane

4-(5-bromo-2-methylphenoxy)azepane (PubChem CID 107286395) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-(5-bromo-2-methylphenoxy)azepane.

Molecular Properties

Compound Name4-(5-bromo-2-methylphenoxy)azepane
PubChem CID107286395
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name4-(5-bromo-2-methylphenoxy)azepane
SMILESCc1ccc(Br)cc1OC1CCCNCC1
InChIInChI=1S/C13H18BrNO/c1-10-4-5-11(14)9-13(10)16-12-3-2-7-15-8-6-12/h4-5,9,12,15H,2-3,6-8H2,1H3
InChIKeyHOELVGVWOWNGHF-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(5-bromo-2-methylphenoxy)pyrrolidine
CID 107284590
4-(4-bromo-2-propan-2-ylphenoxy)azepane
CID 113303037
4-bromo-1-methyl-2-(4-methylcyclohexyl)oxybenzene
CID 107283955
(3S)-3-(4-bromo-2-methylphenoxy)piperidine
CID 26191633
4-(4-bromo-2,5-dimethylphenoxy)piperidine
CID 84715274
4-(2,5-dibromo-4-methoxyphenoxy)azepane
CID 79404103
4-(2-fluoro-3-methylphenoxy)azepane
CID 107661448
4-bromo-2-cyclohex-2-en-1-yloxy-1-methylbenzene
CID 107284123
4-bromo-2-(3-bromocyclobutyl)oxy-1-methylbenzene
CID 107287256
4-(2-bromo-4-methylphenoxy)piperidine
CID 26191684
3-(2,4-dibromophenoxy)piperidine;hydrochloride
CID 53409178
9-(5-bromo-2-methylphenoxy)-6-oxaspiro[4.5]decane
CID 107284316

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methylphenoxy)azepane?
The IUPAC name of 4-(5-bromo-2-methylphenoxy)azepane (CID 107286395) is 4-(5-bromo-2-methylphenoxy)azepane.
What is the SMILES notation for 4-(5-bromo-2-methylphenoxy)azepane?
The canonical SMILES for 4-(5-bromo-2-methylphenoxy)azepane is Cc1ccc(Br)cc1OC1CCCNCC1.
What is the InChIKey of 4-(5-bromo-2-methylphenoxy)azepane?
The InChIKey is HOELVGVWOWNGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-10-4-5-11(14)9-13(10)16-12-3-2-7-15-8-6-12/h4-5,9,12,15H,2-3,6-8H2,1H3.
What are the key properties of 4-(5-bromo-2-methylphenoxy)azepane?
4-(5-bromo-2-methylphenoxy)azepane has a molecular weight of 284.20 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methylphenoxy)azepane is sourced from PubChem (CID 107286395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).