4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol

C26H33NO2 — CID 90644320

IUPAC4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol
SMILESCN(C)CCOc1ccc(C23CC4CC(CC(c5ccc(O)cc5)(C4)C2)C3)cc1
InChIInChI=1S/C26H33NO2/c1-27(2)11-12-29-24-9-5-22(6-10-24)26-16-19-13-20(17-26)15-25(14-19,18-26)21-3-7-23(28)8-4-21/h3-10,19-20,28H,11-18H2,1-2H3
InChIKeyVBWSVGQYMGKJFG-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.12
Rot. Bonds6

About 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol

4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol (PubChem CID 90644320) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol.

Molecular Properties

Compound Name4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol
PubChem CID90644320
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol
SMILESCN(C)CCOc1ccc(C23CC4CC(CC(c5ccc(O)cc5)(C4)C2)C3)cc1
InChIInChI=1S/C26H33NO2/c1-27(2)11-12-29-24-9-5-22(6-10-24)26-16-19-13-20(17-26)15-25(14-19,18-26)21-3-7-23(28)8-4-21/h3-10,19-20,28H,11-18H2,1-2H3
InChIKeyVBWSVGQYMGKJFG-UHFFFAOYSA-N
XLogP5.12
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol?
The IUPAC name of 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol (CID 90644320) is 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol.
What is the SMILES notation for 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol?
The canonical SMILES for 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol is CN(C)CCOc1ccc(C23CC4CC(CC(c5ccc(O)cc5)(C4)C2)C3)cc1.
What is the InChIKey of 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol?
The InChIKey is VBWSVGQYMGKJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-27(2)11-12-29-24-9-5-22(6-10-24)26-16-19-13-20(17-26)15-25(14-19,18-26)21-3-7-23(28)8-4-21/h3-10,19-20,28H,11-18H2,1-2H3.
What are the key properties of 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol?
4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol has a molecular weight of 391.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol is sourced from PubChem (CID 90644320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).