2-(1-adamantylamino)-4,6-ditert-butylphenol

C24H37NO — CID 102496107

IUPAC2-(1-adamantylamino)-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(NC23CC4CC(CC(C4)C2)C3)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H37NO/c1-22(2,3)18-10-19(23(4,5)6)21(26)20(11-18)25-24-12-15-7-16(13-24)9-17(8-15)14-24/h10-11,15-17,25-26H,7-9,12-14H2,1-6H3
InChIKeyZHDGCLOPMRPQCA-UHFFFAOYSA-N
MW355.57 g/mol
LogP6.37
Rot. Bonds2

About 2-(1-adamantylamino)-4,6-ditert-butylphenol

2-(1-adamantylamino)-4,6-ditert-butylphenol (PubChem CID 102496107) has the molecular formula C24H37NO and a molecular weight of 355.57 g/mol. Its IUPAC name is 2-(1-adamantylamino)-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-(1-adamantylamino)-4,6-ditert-butylphenol
PubChem CID102496107
Molecular FormulaC24H37NO
Molecular Weight355.57 g/mol
Exact Mass355.29
IUPAC Name2-(1-adamantylamino)-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(NC23CC4CC(CC(C4)C2)C3)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H37NO/c1-22(2,3)18-10-19(23(4,5)6)21(26)20(11-18)25-24-12-15-7-16(13-24)9-17(8-15)14-24/h10-11,15-17,25-26H,7-9,12-14H2,1-6H3
InChIKeyZHDGCLOPMRPQCA-UHFFFAOYSA-N
XLogP6.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.57
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-(methylamino)phenol
CID 57470249
2,4-ditert-butyl-6-(cyclohexylamino)phenol
CID 86118767
2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol
CID 87124942
2,3,4-tris(1-adamantyl)-6-tert-butylphenol
CID 87124943
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol
CID 101099598
N-(2-methylphenyl)adamantan-1-amine
CID 68755177
4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol
CID 152547156
2,4-ditert-butyl-6-dicyclohexylphosphanylphenol
CID 18541827
CID 135046337
CID 135046337
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide
CID 4675666
2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol
CID 153426226
2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol
CID 102359329

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylamino)-4,6-ditert-butylphenol?
The IUPAC name of 2-(1-adamantylamino)-4,6-ditert-butylphenol (CID 102496107) is 2-(1-adamantylamino)-4,6-ditert-butylphenol.
What is the SMILES notation for 2-(1-adamantylamino)-4,6-ditert-butylphenol?
The canonical SMILES for 2-(1-adamantylamino)-4,6-ditert-butylphenol is CC(C)(C)c1cc(NC23CC4CC(CC(C4)C2)C3)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(1-adamantylamino)-4,6-ditert-butylphenol?
The InChIKey is ZHDGCLOPMRPQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO/c1-22(2,3)18-10-19(23(4,5)6)21(26)20(11-18)25-24-12-15-7-16(13-24)9-17(8-15)14-24/h10-11,15-17,25-26H,7-9,12-14H2,1-6H3.
What are the key properties of 2-(1-adamantylamino)-4,6-ditert-butylphenol?
2-(1-adamantylamino)-4,6-ditert-butylphenol has a molecular weight of 355.57 g/mol, XLogP of 6.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylamino)-4,6-ditert-butylphenol is sourced from PubChem (CID 102496107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).