4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane

C13H24BrNO — CID 65006636

IUPAC4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane
SMILESBrCC1(CN2CCCOCC2)CCCCC1
InChIInChI=1S/C13H24BrNO/c14-11-13(5-2-1-3-6-13)12-15-7-4-9-16-10-8-15/h1-12H2
InChIKeyCWKUUKXKUMVMNK-UHFFFAOYSA-N
MW290.25 g/mol
LogP3.05
Rot. Bonds3

About 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane

4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane (PubChem CID 65006636) has the molecular formula C13H24BrNO and a molecular weight of 290.25 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane
PubChem CID65006636
Molecular FormulaC13H24BrNO
Molecular Weight290.25 g/mol
Exact Mass289.10
IUPAC Name4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane
SMILESBrCC1(CN2CCCOCC2)CCCCC1
InChIInChI=1S/C13H24BrNO/c14-11-13(5-2-1-3-6-13)12-15-7-4-9-16-10-8-15/h1-12H2
InChIKeyCWKUUKXKUMVMNK-UHFFFAOYSA-N
XLogP3.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane
CID 65002858
4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane
CID 65004814
1-[[1-(bromomethyl)cyclopentyl]methyl]azetidine
CID 130548196
1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine
CID 65004744
1-[[1-(bromomethyl)cyclopropyl]methyl]azepane
CID 65013717
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane
CID 65002174
4-[1-[[1-(bromomethyl)cyclopentyl]methyl]pyrrolidin-3-yl]morpholine
CID 65002860
4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine
CID 65004698
4-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]-1,4-diazepane-1-carboxamide
CID 75470847
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-cyclopropylpiperazine
CID 65009981
4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane
CID 176594264
1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 65009984

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane?
The IUPAC name of 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane (CID 65006636) is 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane?
The canonical SMILES for 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane is BrCC1(CN2CCCOCC2)CCCCC1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane?
The InChIKey is CWKUUKXKUMVMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO/c14-11-13(5-2-1-3-6-13)12-15-7-4-9-16-10-8-15/h1-12H2.
What are the key properties of 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane?
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane has a molecular weight of 290.25 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane is sourced from PubChem (CID 65006636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).