1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane

C20H27BrO3 — CID 22252814

IUPAC1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane
SMILESCOC(C)OCOc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27BrO3/c1-13(22-2)23-12-24-19-4-3-17(21)8-18(19)20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,13-16H,5-7,9-12H2,1-2H3
InChIKeyPPAZDKSMBRCKBJ-UHFFFAOYSA-N
MW395.34 g/mol
LogP5.26
Rot. Bonds6

About 1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane

1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane (PubChem CID 22252814) has the molecular formula C20H27BrO3 and a molecular weight of 395.34 g/mol. Its IUPAC name is 1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane.

Molecular Properties

Compound Name1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane
PubChem CID22252814
Molecular FormulaC20H27BrO3
Molecular Weight395.34 g/mol
Exact Mass394.11
IUPAC Name1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane
SMILESCOC(C)OCOc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27BrO3/c1-13(22-2)23-12-24-19-4-3-17(21)8-18(19)20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,13-16H,5-7,9-12H2,1-2H3
InChIKeyPPAZDKSMBRCKBJ-UHFFFAOYSA-N
XLogP5.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane?
The IUPAC name of 1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane (CID 22252814) is 1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane.
What is the SMILES notation for 1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane?
The canonical SMILES for 1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane is COC(C)OCOc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane?
The InChIKey is PPAZDKSMBRCKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrO3/c1-13(22-2)23-12-24-19-4-3-17(21)8-18(19)20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,13-16H,5-7,9-12H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane?
1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane has a molecular weight of 395.34 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane is sourced from PubChem (CID 22252814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).