4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane

C15H30BrNO — CID 65005180

IUPAC4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane
SMILESCCCC(CBr)(CCC)CN1CCCOC(C)C1
InChIInChI=1S/C15H30BrNO/c1-4-7-15(12-16,8-5-2)13-17-9-6-10-18-14(3)11-17/h14H,4-13H2,1-3H3
InChIKeyCPWYXNJSGYZLRS-UHFFFAOYSA-N
MW320.32 g/mol
LogP4.08
Rot. Bonds7

About 4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane

4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane (PubChem CID 65005180) has the molecular formula C15H30BrNO and a molecular weight of 320.32 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane
PubChem CID65005180
Molecular FormulaC15H30BrNO
Molecular Weight320.32 g/mol
Exact Mass319.15
IUPAC Name4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane
SMILESCCCC(CBr)(CCC)CN1CCCOC(C)C1
InChIInChI=1S/C15H30BrNO/c1-4-7-15(12-16,8-5-2)13-17-9-6-10-18-14(3)11-17/h14H,4-13H2,1-3H3
InChIKeyCPWYXNJSGYZLRS-UHFFFAOYSA-N
XLogP4.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 54.08
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-[2-(bromomethyl)-2-propylpentyl]-2,6-dimethylmorpholine
CID 65005268
1-[2-(bromomethyl)-2-propylpentyl]-3-methylpiperidine
CID 65005316
3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pentan-3-amine
CID 79814119
4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile
CID 79681104
4-[2-(bromomethyl)-2-propylpentyl]-2-ethyl-1-methylpiperazine
CID 65005724
2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65005026
1-[2-(bromomethyl)-2-propylpentyl]-4,4-dimethylazepane
CID 65283083
4-(9-bromononyl)-2-methyl-1,4-oxazepane
CID 105343753
(2R)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-ol
CID 130161382
(2R)-2-methyl-4-[4-[(2R)-2-methyl-1,4-oxazepan-4-yl]but-2-ynyl]-1,4-oxazepane
CID 124852526
3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol
CID 106811332
1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
CID 124829213

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane?
The IUPAC name of 4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane (CID 65005180) is 4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane is CCCC(CBr)(CCC)CN1CCCOC(C)C1.
What is the InChIKey of 4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane?
The InChIKey is CPWYXNJSGYZLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30BrNO/c1-4-7-15(12-16,8-5-2)13-17-9-6-10-18-14(3)11-17/h14H,4-13H2,1-3H3.
What are the key properties of 4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane?
4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane has a molecular weight of 320.32 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-2-propylpentyl]-2-methyl-1,4-oxazepane is sourced from PubChem (CID 65005180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).