4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol

C21H29NO — CID 3874521

IUPAC4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol
SMILESCC12CC3(C)CC(C)(C1)CC(C/N=C/c1ccc(O)cc1)(C2)C3
InChIInChI=1S/C21H29NO/c1-18-9-19(2)11-20(3,10-18)14-21(12-18,13-19)15-22-8-16-4-6-17(23)7-5-16/h4-8,23H,9-15H2,1-3H3/b22-8+
InChIKeyVJBZUJMOPICFBP-GZIVZEMBSA-N
MW311.47 g/mol
LogP5.20
Rot. Bonds3

About 4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol

4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol (PubChem CID 3874521) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol.

Molecular Properties

Compound Name4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol
PubChem CID3874521
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol
SMILESCC12CC3(C)CC(C)(C1)CC(C/N=C/c1ccc(O)cc1)(C2)C3
InChIInChI=1S/C21H29NO/c1-18-9-19(2)11-20(3,10-18)14-21(12-18,13-19)15-22-8-16-4-6-17(23)7-5-16/h4-8,23H,9-15H2,1-3H3/b22-8+
InChIKeyVJBZUJMOPICFBP-GZIVZEMBSA-N
XLogP5.20
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.20
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 4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol?
The IUPAC name of 4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol (CID 3874521) is 4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol.
What is the SMILES notation for 4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol?
The canonical SMILES for 4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol is CC12CC3(C)CC(C)(C1)CC(C/N=C/c1ccc(O)cc1)(C2)C3.
What is the InChIKey of 4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol?
The InChIKey is VJBZUJMOPICFBP-GZIVZEMBSA-N. The full InChI is InChI=1S/C21H29NO/c1-18-9-19(2)11-20(3,10-18)14-21(12-18,13-19)15-22-8-16-4-6-17(23)7-5-16/h4-8,23H,9-15H2,1-3H3/b22-8+.
What are the key properties of 4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol?
4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol has a molecular weight of 311.47 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5,7-trimethyl-1-adamantyl)methyliminomethyl]phenol is sourced from PubChem (CID 3874521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).