4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane

C12H22BrNO2 — CID 65004814

IUPAC4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane
SMILESBrCC1(CN2CCCOCC2)CCOCC1
InChIInChI=1S/C12H22BrNO2/c13-10-12(2-7-16-8-3-12)11-14-4-1-6-15-9-5-14/h1-11H2
InChIKeyQTPZYCRYQUYPDR-UHFFFAOYSA-N
MW292.22 g/mol
LogP1.90
Rot. Bonds3

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

4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane (PubChem CID 65004814) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane
PubChem CID65004814
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC Name4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane
SMILESBrCC1(CN2CCCOCC2)CCOCC1
InChIInChI=1S/C12H22BrNO2/c13-10-12(2-7-16-8-3-12)11-14-4-1-6-15-9-5-14/h1-11H2
InChIKeyQTPZYCRYQUYPDR-UHFFFAOYSA-N
XLogP1.90
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane
CID 65006636
1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine
CID 65004744
4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine
CID 65004698
1-[[1-(bromomethyl)cyclopentyl]methyl]azetidine
CID 130548196
[1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidin-4-yl]methanol
CID 65004548
1-[[1-(bromomethyl)cyclopropyl]methyl]azepane
CID 65013717
2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 65004210
1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methoxy-3-methylpiperidine
CID 107394406
1-[1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 65004912
4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane
CID 176594264
2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79934939

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane?
The IUPAC name of 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane (CID 65004814) is 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane?
The canonical SMILES for 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane is BrCC1(CN2CCCOCC2)CCOCC1.
What is the InChIKey of 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane?
The InChIKey is QTPZYCRYQUYPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c13-10-12(2-7-16-8-3-12)11-14-4-1-6-15-9-5-14/h1-11H2.
What are the key properties of 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane?
4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane has a molecular weight of 292.22 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane is sourced from PubChem (CID 65004814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).