1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine

C13H20N4O — CID 2878011

IUPAC1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine
SMILES[H]/N=C(N)/N=N/c1cc(C(C)C)c(O)c(C(C)C)c1
InChIInChI=1S/C13H20N4O/c1-7(2)10-5-9(16-17-13(14)15)6-11(8(3)4)12(10)18/h5-8,18H,1-4H3,(H3,14,15)/b17-16+
InChIKeyYAOXGNAPCCWDLC-WUKNDPDISA-N
MW248.33 g/mol
LogP3.62
Rot. Bonds3

About 1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine

1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine (PubChem CID 2878011) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine.

Molecular Properties

Compound Name1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine
PubChem CID2878011
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine
SMILES[H]/N=C(N)/N=N/c1cc(C(C)C)c(O)c(C(C)C)c1
InChIInChI=1S/C13H20N4O/c1-7(2)10-5-9(16-17-13(14)15)6-11(8(3)4)12(10)18/h5-8,18H,1-4H3,(H3,14,15)/b17-16+
InChIKeyYAOXGNAPCCWDLC-WUKNDPDISA-N
XLogP3.62
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine?
The IUPAC name of 1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine (CID 2878011) is 1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine.
What is the SMILES notation for 1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine?
The canonical SMILES for 1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine is [H]/N=C(N)/N=N/c1cc(C(C)C)c(O)c(C(C)C)c1.
What is the InChIKey of 1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine?
The InChIKey is YAOXGNAPCCWDLC-WUKNDPDISA-N. The full InChI is InChI=1S/C13H20N4O/c1-7(2)10-5-9(16-17-13(14)15)6-11(8(3)4)12(10)18/h5-8,18H,1-4H3,(H3,14,15)/b17-16+.
What are the key properties of 1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine?
1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine has a molecular weight of 248.33 g/mol, XLogP of 3.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3,5-di(propan-2-yl)phenyl]iminoguanidine is sourced from PubChem (CID 2878011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).