3-(1-adamantyl)-4-bromo-5-methoxyphenol

C17H21BrO2 — CID 67209050

IUPAC3-(1-adamantyl)-4-bromo-5-methoxyphenol
SMILESCOc1cc(O)cc(C23CC4CC(CC(C4)C2)C3)c1Br
InChIInChI=1S/C17H21BrO2/c1-20-15-6-13(19)5-14(16(15)18)17-7-10-2-11(8-17)4-12(3-10)9-17/h5-6,10-12,19H,2-4,7-9H2,1H3
InChIKeyIQFIJCXBFIDCTO-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.63
Rot. Bonds2

About 3-(1-adamantyl)-4-bromo-5-methoxyphenol

3-(1-adamantyl)-4-bromo-5-methoxyphenol (PubChem CID 67209050) has the molecular formula C17H21BrO2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 3-(1-adamantyl)-4-bromo-5-methoxyphenol.

Molecular Properties

Compound Name3-(1-adamantyl)-4-bromo-5-methoxyphenol
PubChem CID67209050
Molecular FormulaC17H21BrO2
Molecular Weight337.26 g/mol
Exact Mass336.07
IUPAC Name3-(1-adamantyl)-4-bromo-5-methoxyphenol
SMILESCOc1cc(O)cc(C23CC4CC(CC(C4)C2)C3)c1Br
InChIInChI=1S/C17H21BrO2/c1-20-15-6-13(19)5-14(16(15)18)17-7-10-2-11(8-17)4-12(3-10)9-17/h5-6,10-12,19H,2-4,7-9H2,1H3
InChIKeyIQFIJCXBFIDCTO-UHFFFAOYSA-N
XLogP4.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-4-bromo-5-methoxyphenol?
The IUPAC name of 3-(1-adamantyl)-4-bromo-5-methoxyphenol (CID 67209050) is 3-(1-adamantyl)-4-bromo-5-methoxyphenol.
What is the SMILES notation for 3-(1-adamantyl)-4-bromo-5-methoxyphenol?
The canonical SMILES for 3-(1-adamantyl)-4-bromo-5-methoxyphenol is COc1cc(O)cc(C23CC4CC(CC(C4)C2)C3)c1Br.
What is the InChIKey of 3-(1-adamantyl)-4-bromo-5-methoxyphenol?
The InChIKey is IQFIJCXBFIDCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO2/c1-20-15-6-13(19)5-14(16(15)18)17-7-10-2-11(8-17)4-12(3-10)9-17/h5-6,10-12,19H,2-4,7-9H2,1H3.
What are the key properties of 3-(1-adamantyl)-4-bromo-5-methoxyphenol?
3-(1-adamantyl)-4-bromo-5-methoxyphenol has a molecular weight of 337.26 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-4-bromo-5-methoxyphenol is sourced from PubChem (CID 67209050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).