1-(2-bromoethoxy)adamantane

C12H19BrO — CID 2379498

IUPAC1-(2-bromoethoxy)adamantane
SMILESBrCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19BrO/c13-1-2-14-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2
InChIKeyUFOPDKFDABQUFD-UHFFFAOYSA-N
MW259.19 g/mol
LogP3.37
Rot. Bonds3

About 1-(2-bromoethoxy)adamantane

1-(2-bromoethoxy)adamantane (PubChem CID 2379498) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is 1-(2-bromoethoxy)adamantane.

Molecular Properties

Compound Name1-(2-bromoethoxy)adamantane
PubChem CID2379498
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Name1-(2-bromoethoxy)adamantane
SMILESBrCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19BrO/c13-1-2-14-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2
InChIKeyUFOPDKFDABQUFD-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxy)adamantane?
The IUPAC name of 1-(2-bromoethoxy)adamantane (CID 2379498) is 1-(2-bromoethoxy)adamantane.
What is the SMILES notation for 1-(2-bromoethoxy)adamantane?
The canonical SMILES for 1-(2-bromoethoxy)adamantane is BrCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(2-bromoethoxy)adamantane?
The InChIKey is UFOPDKFDABQUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO/c13-1-2-14-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2.
What are the key properties of 1-(2-bromoethoxy)adamantane?
1-(2-bromoethoxy)adamantane has a molecular weight of 259.19 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)adamantane is sourced from PubChem (CID 2379498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).