1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol

C17H22BrNO — CID 104800037

IUPAC1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol
SMILESOC(Cc1ccc(Br)cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22BrNO/c18-14-1-2-15(19-10-14)6-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,10-13,16,20H,3-9H2
InChIKeyRVSNXSSHFOUPLB-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.96
Rot. Bonds3

About 1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol

1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol (PubChem CID 104800037) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol
PubChem CID104800037
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol
SMILESOC(Cc1ccc(Br)cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22BrNO/c18-14-1-2-15(19-10-14)6-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,10-13,16,20H,3-9H2
InChIKeyRVSNXSSHFOUPLB-UHFFFAOYSA-N
XLogP3.96
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine
CID 105036523
1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2-pyridinyl)ethanol
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CID 63200943
3-(5-bromo-2-pyridinyl)-2-hydroxypropanal
CID 104802202
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2-(5-bromo-2-pyridinyl)-1-(3,5-dibromophenyl)ethanol
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1-(1-adamantyl)-2-(4-fluorophenyl)ethanol
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4-(5-bromo-2-pyridinyl)-3-methylbutan-1-ol
CID 174649547
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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol?
The IUPAC name of 1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol (CID 104800037) is 1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol.
What is the SMILES notation for 1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol?
The canonical SMILES for 1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol is OC(Cc1ccc(Br)cn1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol?
The InChIKey is RVSNXSSHFOUPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c18-14-1-2-15(19-10-14)6-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,10-13,16,20H,3-9H2.
What are the key properties of 1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol?
1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol has a molecular weight of 336.27 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol is sourced from PubChem (CID 104800037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).