1-(1-adamantyl)-2-bromoethanol

C12H19BrO — CID 3556633

IUPAC1-(1-adamantyl)-2-bromoethanol
SMILESOC(CBr)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,14H,1-7H2
InChIKeyJOPAFDSOJPEXPK-UHFFFAOYSA-N
MW259.19 g/mol
LogP2.96
Rot. Bonds2

About 1-(1-adamantyl)-2-bromoethanol

1-(1-adamantyl)-2-bromoethanol (PubChem CID 3556633) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-bromoethanol.

Molecular Properties

Compound Name1-(1-adamantyl)-2-bromoethanol
PubChem CID3556633
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Name1-(1-adamantyl)-2-bromoethanol
SMILESOC(CBr)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,14H,1-7H2
InChIKeyJOPAFDSOJPEXPK-UHFFFAOYSA-N
XLogP2.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(1-adamantyl)-2-bromoethanol
CID 10106600
1-(1-adamantyl)but-3-yn-1-ol
CID 62796395
1-(1-adamantyl)pentan-1-ol
CID 584500
1-(1-adamantyl)pent-3-yn-1-ol
CID 62796233
1-(1-adamantyl)octan-1-ol
CID 63411073
[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-bis(2-hydroxyethyl)azanium
CID 6928490
1-(1-adamantyl)-2-cycloheptyloxyethanol
CID 63466841
1-(1-adamantyl)-2-[cyclopentyl(methyl)amino]ethanol
CID 63470567
1-(1-adamantyl)-2-(4-fluorophenyl)ethanol
CID 63410783
1-(1-adamantyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]ethanol
CID 63865912
1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol
CID 104800037
(2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol
CID 139207259

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-bromoethanol?
The IUPAC name of 1-(1-adamantyl)-2-bromoethanol (CID 3556633) is 1-(1-adamantyl)-2-bromoethanol.
What is the SMILES notation for 1-(1-adamantyl)-2-bromoethanol?
The canonical SMILES for 1-(1-adamantyl)-2-bromoethanol is OC(CBr)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-bromoethanol?
The InChIKey is JOPAFDSOJPEXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,14H,1-7H2.
What are the key properties of 1-(1-adamantyl)-2-bromoethanol?
1-(1-adamantyl)-2-bromoethanol has a molecular weight of 259.19 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-bromoethanol is sourced from PubChem (CID 3556633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).