1-bromo-2-(pentan-2-yloxymethyl)butane

C10H21BrO — CID 102981445

IUPAC1-bromo-2-(pentan-2-yloxymethyl)butane
SMILESCCCC(C)OCC(CC)CBr
InChIInChI=1S/C10H21BrO/c1-4-6-9(3)12-8-10(5-2)7-11/h9-10H,4-8H2,1-3H3
InChIKeyNNUNCQQOGFDJMK-UHFFFAOYSA-N
MW237.18 g/mol
LogP3.61
Rot. Bonds7

About 1-bromo-2-(pentan-2-yloxymethyl)butane

1-bromo-2-(pentan-2-yloxymethyl)butane (PubChem CID 102981445) has the molecular formula C10H21BrO and a molecular weight of 237.18 g/mol. Its IUPAC name is 1-bromo-2-(pentan-2-yloxymethyl)butane.

Molecular Properties

Compound Name1-bromo-2-(pentan-2-yloxymethyl)butane
PubChem CID102981445
Molecular FormulaC10H21BrO
Molecular Weight237.18 g/mol
Exact Mass236.08
IUPAC Name1-bromo-2-(pentan-2-yloxymethyl)butane
SMILESCCCC(C)OCC(CC)CBr
InChIInChI=1S/C10H21BrO/c1-4-6-9(3)12-8-10(5-2)7-11/h9-10H,4-8H2,1-3H3
InChIKeyNNUNCQQOGFDJMK-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 65010705
3-(bromomethyl)-5-methyloctane
CID 66041043
2-(3-chloro-2-methylpropoxy)pentane
CID 102981443
N,3-dimethyl-1-pentan-2-yloxybutan-2-amine
CID 102981288
4-ethylheptane;methane
CID 143165373
2-(2-ethylhexoxy)-N-methylpropan-1-amine
CID 62336461
1-bromo-2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxymethyl]butane
CID 104561219
3-(bromomethyl)-1-(2-methylpropoxy)hexane
CID 106459617
1-bromo-2-(2-ethoxyethoxymethyl)butane
CID 64995451
1-bromo-2-(2,2-difluoroethoxymethyl)butane
CID 82004964
3-(heptan-3-yloxymethyl)heptane
CID 90211738
1-bromo-2-(2-methylbutan-2-yloxymethyl)butane
CID 64994805

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(pentan-2-yloxymethyl)butane?
The IUPAC name of 1-bromo-2-(pentan-2-yloxymethyl)butane (CID 102981445) is 1-bromo-2-(pentan-2-yloxymethyl)butane.
What is the SMILES notation for 1-bromo-2-(pentan-2-yloxymethyl)butane?
The canonical SMILES for 1-bromo-2-(pentan-2-yloxymethyl)butane is CCCC(C)OCC(CC)CBr.
What is the InChIKey of 1-bromo-2-(pentan-2-yloxymethyl)butane?
The InChIKey is NNUNCQQOGFDJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO/c1-4-6-9(3)12-8-10(5-2)7-11/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-bromo-2-(pentan-2-yloxymethyl)butane?
1-bromo-2-(pentan-2-yloxymethyl)butane has a molecular weight of 237.18 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(pentan-2-yloxymethyl)butane is sourced from PubChem (CID 102981445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).