2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine

C12H18IN3O — CID 12761826

IUPAC2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine
SMILESCC(C)(C)c1cc(I)c(O)c(CN=C(N)N)c1
InChIInChI=1S/C12H18IN3O/c1-12(2,3)8-4-7(6-16-11(14)15)10(17)9(13)5-8/h4-5,17H,6H2,1-3H3,(H4,14,15,16)
InChIKeyRVOXYPROGRURTG-UHFFFAOYSA-N
MW347.20 g/mol
LogP2.07
Rot. Bonds2

About 2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine

2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine (PubChem CID 12761826) has the molecular formula C12H18IN3O and a molecular weight of 347.20 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine
PubChem CID12761826
Molecular FormulaC12H18IN3O
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC Name2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine
SMILESCC(C)(C)c1cc(I)c(O)c(CN=C(N)N)c1
InChIInChI=1S/C12H18IN3O/c1-12(2,3)8-4-7(6-16-11(14)15)10(17)9(13)5-8/h4-5,17H,6H2,1-3H3,(H4,14,15,16)
InChIKeyRVOXYPROGRURTG-UHFFFAOYSA-N
XLogP2.07
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine?
The IUPAC name of 2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine (CID 12761826) is 2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine?
The canonical SMILES for 2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine is CC(C)(C)c1cc(I)c(O)c(CN=C(N)N)c1.
What is the InChIKey of 2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine?
The InChIKey is RVOXYPROGRURTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O/c1-12(2,3)8-4-7(6-16-11(14)15)10(17)9(13)5-8/h4-5,17H,6H2,1-3H3,(H4,14,15,16).
What are the key properties of 2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine?
2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine has a molecular weight of 347.20 g/mol, XLogP of 2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]guanidine is sourced from PubChem (CID 12761826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).