2-(4-hydroxy-2-methylpentyl)-1-phenylguanidine;hydroiodide

C13H22IN3O — CID 111456432

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

About 2-(4-hydroxy-2-methylpentyl)-1-phenylguanidine;hydroiodide

2-(4-hydroxy-2-methylpentyl)-1-phenylguanidine;hydroiodide (PubChem CID 111456432) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-(4-hydroxy-2-methylpentyl)-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(4-hydroxy-2-methylpentyl)-1-phenylguanidine;hydroiodide
PubChem CID111456432
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name2-(4-hydroxy-2-methylpentyl)-1-phenylguanidine;hydroiodide
SMILESCC(O)CC(C)C/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C13H21N3O.HI/c1-10(8-11(2)17)9-15-13(14)16-12-6-4-3-5-7-12;/h3-7,10-11,17H,8-9H2,1-2H3,(H3,14,15,16);1H
InChIKeyYEZSEDVIWVPSKQ-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'}

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Related Compounds

2-(2-hydroxy-3-phenylpropyl)-1-phenylguanidine;hydroiodide
CID 111099855
2-(2,2-diphenylethyl)-1-phenylguanidine
CID 110924821
2-(2-phenoxypropyl)-1-phenylguanidine
CID 111179320
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine
CID 110927374
2-(2-methyl-3-morpholin-4-ylpropyl)-1-phenylguanidine
CID 111439306
2-[2-(4-methylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110935137
2-[2-[cyclopropyl(methyl)amino]propyl]-1-phenylguanidine;hydroiodide
CID 110935374
2-(5-methylhexyl)-1-phenylguanidine;hydroiodide
CID 111456334
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-phenylguanidine
CID 111456543
2-(2-methoxy-2-phenylethyl)-1-phenylguanidine
CID 110918046
1-phenyl-2-(2,2,3-trimethylbutyl)guanidine
CID 105412944
2-[2-(4-ethylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110927127

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-methylpentyl)-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-(4-hydroxy-2-methylpentyl)-1-phenylguanidine;hydroiodide (CID 111456432) is 2-(4-hydroxy-2-methylpentyl)-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-(4-hydroxy-2-methylpentyl)-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-(4-hydroxy-2-methylpentyl)-1-phenylguanidine;hydroiodide is CC(O)CC(C)C/N=C(\N)Nc1ccccc1.I.
What is the InChIKey of 2-(4-hydroxy-2-methylpentyl)-1-phenylguanidine;hydroiodide?
The InChIKey is YEZSEDVIWVPSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.HI/c1-10(8-11(2)17)9-15-13(14)16-12-6-4-3-5-7-12;/h3-7,10-11,17H,8-9H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 2-(4-hydroxy-2-methylpentyl)-1-phenylguanidine;hydroiodide?
2-(4-hydroxy-2-methylpentyl)-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-methylpentyl)-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 111456432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).