4-(1-adamantyl)-2-aminophenol

C32H42N2O2 — CID 66922251

IUPAC4-(1-adamantyl)-2-aminophenol
SMILESNc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O.Nc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/2C16H21NO/c2*17-14-6-13(1-2-15(14)18)16-7-10-3-11(8-16)5-12(4-10)9-16/h2*1-2,6,10-12,18H,3-5,7-9,17H2
InChIKeyCEWPADPOZPUMEH-UHFFFAOYSA-N
MW486.70 g/mol
LogP6.88
Rot. Bonds2

About 4-(1-adamantyl)-2-aminophenol

4-(1-adamantyl)-2-aminophenol (PubChem CID 66922251) has the molecular formula C32H42N2O2 and a molecular weight of 486.70 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-aminophenol.

Molecular Properties

Compound Name4-(1-adamantyl)-2-aminophenol
PubChem CID66922251
Molecular FormulaC32H42N2O2
Molecular Weight486.70 g/mol
Exact Mass486.32
IUPAC Name4-(1-adamantyl)-2-aminophenol
SMILESNc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O.Nc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/2C16H21NO/c2*17-14-6-13(1-2-15(14)18)16-7-10-3-11(8-16)5-12(4-10)9-16/h2*1-2,6,10-12,18H,3-5,7-9,17H2
InChIKeyCEWPADPOZPUMEH-UHFFFAOYSA-N
XLogP6.88
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-aminophenol?
The IUPAC name of 4-(1-adamantyl)-2-aminophenol (CID 66922251) is 4-(1-adamantyl)-2-aminophenol.
What is the SMILES notation for 4-(1-adamantyl)-2-aminophenol?
The canonical SMILES for 4-(1-adamantyl)-2-aminophenol is Nc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O.Nc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O.
What is the InChIKey of 4-(1-adamantyl)-2-aminophenol?
The InChIKey is CEWPADPOZPUMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H21NO/c2*17-14-6-13(1-2-15(14)18)16-7-10-3-11(8-16)5-12(4-10)9-16/h2*1-2,6,10-12,18H,3-5,7-9,17H2.
What are the key properties of 4-(1-adamantyl)-2-aminophenol?
4-(1-adamantyl)-2-aminophenol has a molecular weight of 486.70 g/mol, XLogP of 6.88, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-aminophenol is sourced from PubChem (CID 66922251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).