2-(1-adamantyliminomethyl)-6-tert-butylphenol

C21H29NO — CID 136773230

IUPAC2-(1-adamantyliminomethyl)-6-tert-butylphenol
SMILESCC(C)(C)c1cccc(/C=N/C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C21H29NO/c1-20(2,3)18-6-4-5-17(19(18)23)13-22-21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,13-16,23H,7-12H2,1-3H3/b22-13+
InChIKeyGCGNFAYTHUXNCN-LPYMAVHISA-N
MW311.47 g/mol
LogP5.08
Rot. Bonds2

About 2-(1-adamantyliminomethyl)-6-tert-butylphenol

2-(1-adamantyliminomethyl)-6-tert-butylphenol (PubChem CID 136773230) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-(1-adamantyliminomethyl)-6-tert-butylphenol.

Molecular Properties

Compound Name2-(1-adamantyliminomethyl)-6-tert-butylphenol
PubChem CID136773230
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name2-(1-adamantyliminomethyl)-6-tert-butylphenol
SMILESCC(C)(C)c1cccc(/C=N/C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C21H29NO/c1-20(2,3)18-6-4-5-17(19(18)23)13-22-21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,13-16,23H,7-12H2,1-3H3/b22-13+
InChIKeyGCGNFAYTHUXNCN-LPYMAVHISA-N
XLogP5.08
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyliminomethyl)-6-tert-butylphenol?
The IUPAC name of 2-(1-adamantyliminomethyl)-6-tert-butylphenol (CID 136773230) is 2-(1-adamantyliminomethyl)-6-tert-butylphenol.
What is the SMILES notation for 2-(1-adamantyliminomethyl)-6-tert-butylphenol?
The canonical SMILES for 2-(1-adamantyliminomethyl)-6-tert-butylphenol is CC(C)(C)c1cccc(/C=N/C23CC4CC(CC(C4)C2)C3)c1O.
What is the InChIKey of 2-(1-adamantyliminomethyl)-6-tert-butylphenol?
The InChIKey is GCGNFAYTHUXNCN-LPYMAVHISA-N. The full InChI is InChI=1S/C21H29NO/c1-20(2,3)18-6-4-5-17(19(18)23)13-22-21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,13-16,23H,7-12H2,1-3H3/b22-13+.
What are the key properties of 2-(1-adamantyliminomethyl)-6-tert-butylphenol?
2-(1-adamantyliminomethyl)-6-tert-butylphenol has a molecular weight of 311.47 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyliminomethyl)-6-tert-butylphenol is sourced from PubChem (CID 136773230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).