6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane

C10H20BrNO2 — CID 131219590

IUPAC6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane
SMILESCOC(C)(C)CN1CCOCC(Br)C1
InChIInChI=1S/C10H20BrNO2/c1-10(2,13-3)8-12-4-5-14-7-9(11)6-12/h9H,4-8H2,1-3H3
InChIKeyVKJMCNHPYQYDCV-UHFFFAOYSA-N
MW266.18 g/mol
LogP1.51
Rot. Bonds3

About 6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane

6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane (PubChem CID 131219590) has the molecular formula C10H20BrNO2 and a molecular weight of 266.18 g/mol. Its IUPAC name is 6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane.

Molecular Properties

Compound Name6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane
PubChem CID131219590
Molecular FormulaC10H20BrNO2
Molecular Weight266.18 g/mol
Exact Mass265.07
IUPAC Name6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane
SMILESCOC(C)(C)CN1CCOCC(Br)C1
InChIInChI=1S/C10H20BrNO2/c1-10(2,13-3)8-12-4-5-14-7-9(11)6-12/h9H,4-8H2,1-3H3
InChIKeyVKJMCNHPYQYDCV-UHFFFAOYSA-N
XLogP1.51
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 51.51
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

N-cyclopropyl-1-(2-methoxy-2-methylpropyl)piperidin-3-amine
CID 104766166
6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane
CID 130874691
[1-(2-methoxy-2-methylpropyl)pyrrolidin-3-yl]methanol
CID 104567928
1-(2-methoxy-2-methylpropyl)piperidine
CID 23384646
4-bromo-1-(2-methoxy-2-methylpropyl)-2-methylpyrrolidine
CID 131025728
1-(2-methoxy-2-methylpropyl)-3-propan-2-ylpiperazine
CID 104766328
4-ethyl-6-methoxy-1,4-oxazepane
CID 166543360
N-ethyl-1-(2-methoxy-2-methylpropyl)-3-methylpiperidin-4-amine
CID 104761939
3-tert-butyl-1-[2-methyl-2-(oxetan-3-yl)propyl]pyrrolidine
CID 130402090
1-(2-methoxy-2-methylpropyl)-3-methylazetidin-3-ol
CID 131137557
1,2-dimorpholin-4-ylpropan-2-amine
CID 57479397
4-ethyl-6-methyl-1,4-oxazepane
CID 91104812

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane?
The IUPAC name of 6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane (CID 131219590) is 6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane.
What is the SMILES notation for 6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane?
The canonical SMILES for 6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane is COC(C)(C)CN1CCOCC(Br)C1.
What is the InChIKey of 6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane?
The InChIKey is VKJMCNHPYQYDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO2/c1-10(2,13-3)8-12-4-5-14-7-9(11)6-12/h9H,4-8H2,1-3H3.
What are the key properties of 6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane?
6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane has a molecular weight of 266.18 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(2-methoxy-2-methylpropyl)-1,4-oxazepane is sourced from PubChem (CID 131219590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).