1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide

C13H22IN3O2 — CID 111813379

IUPAC1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(O)c(C/N=C(\N)NC(C)(C)C)c1.I
InChIInChI=1S/C13H21N3O2.HI/c1-13(2,3)16-12(14)15-8-9-7-10(18-4)5-6-11(9)17;/h5-7,17H,8H2,1-4H3,(H3,14,15,16);1H
InChIKeyJLOOWPJDFUIBNR-UHFFFAOYSA-N
MW379.24 g/mol
LogP2.22
Rot. Bonds3

About 1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide

1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111813379) has the molecular formula C13H22IN3O2 and a molecular weight of 379.24 g/mol. Its IUPAC name is 1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111813379
Molecular FormulaC13H22IN3O2
Molecular Weight379.24 g/mol
Exact Mass379.08
IUPAC Name1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(O)c(C/N=C(\N)NC(C)(C)C)c1.I
InChIInChI=1S/C13H21N3O2.HI/c1-13(2,3)16-12(14)15-8-9-7-10(18-4)5-6-11(9)17;/h5-7,17H,8H2,1-4H3,(H3,14,15,16);1H
InChIKeyJLOOWPJDFUIBNR-UHFFFAOYSA-N
XLogP2.22
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813357
2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 111335917
1-cyclopropyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111335932
1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813301
1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110912175
2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111813337
1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111052042
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089683
1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058383
1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111036212
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine
CID 111092778
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794004

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111813379) is 1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is COc1ccc(O)c(C/N=C(\N)NC(C)(C)C)c1.I.
What is the InChIKey of 1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JLOOWPJDFUIBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.HI/c1-13(2,3)16-12(14)15-8-9-7-10(18-4)5-6-11(9)17;/h5-7,17H,8H2,1-4H3,(H3,14,15,16);1H.
What are the key properties of 1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 379.24 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111813379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).