2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide

C13H22IN3O — CID 111478598

IUPAC2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide
SMILESCC(C)(CCO)C/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C13H21N3O.HI/c1-13(2,8-9-17)10-15-12(14)16-11-6-4-3-5-7-11;/h3-7,17H,8-10H2,1-2H3,(H3,14,15,16);1H
InChIKeyBNJGZSKSDNROOB-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.44
Rot. Bonds5

About 2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide

2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide (PubChem CID 111478598) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide
PubChem CID111478598
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide
SMILESCC(C)(CCO)C/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C13H21N3O.HI/c1-13(2,8-9-17)10-15-12(14)16-11-6-4-3-5-7-11;/h3-7,17H,8-10H2,1-2H3,(H3,14,15,16);1H
InChIKeyBNJGZSKSDNROOB-UHFFFAOYSA-N
XLogP2.44
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine
CID 111478633
2-(2-methoxy-2-methylpropyl)-1-phenylguanidine
CID 111465545
1-phenyl-2-(2,2,3-trimethylbutyl)guanidine
CID 105412944
2-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728
1-amino-2-(4-hydroxy-2,2-dimethylbutyl)guanidine
CID 106148871
2-[2-(methanesulfonamido)-2-methylpropyl]-1-phenylguanidine
CID 63859317
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-phenylguanidine;hydroiodide
CID 111444563
1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
CID 111911361
2-(2-methyl-2-thiophen-2-ylpropyl)-1-phenylguanidine
CID 78963226
2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide
CID 111123503
1-(3,5-dimethylphenyl)-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111823558
2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111822956

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide (CID 111478598) is 2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide is CC(C)(CCO)C/N=C(\N)Nc1ccccc1.I.
What is the InChIKey of 2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide?
The InChIKey is BNJGZSKSDNROOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.HI/c1-13(2,8-9-17)10-15-12(14)16-11-6-4-3-5-7-11;/h3-7,17H,8-10H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide?
2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide has a molecular weight of 363.24 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 111478598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).