1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide

C13H22IN3O — CID 111023000

IUPAC1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CCO)cc1.I
InChIInChI=1S/C13H21N3O.HI/c1-3-10(2)11-4-6-12(7-5-11)16-13(14)15-8-9-17;/h4-7,10,17H,3,8-9H2,1-2H3,(H3,14,15,16);1H
InChIKeyNVQNJDSKUBJEDJ-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.54
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide (PubChem CID 111023000) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
PubChem CID111023000
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CCO)cc1.I
InChIInChI=1S/C13H21N3O.HI/c1-3-10(2)11-4-6-12(7-5-11)16-13(14)15-8-9-17;/h4-7,10,17H,3,8-9H2,1-2H3,(H3,14,15,16);1H
InChIKeyNVQNJDSKUBJEDJ-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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

1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111087548
1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
CID 111031547
N-[4-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086193
1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide
CID 111811503
1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111822740
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094948
1-[4-(ethylamino)phenyl]-2-(2-hydroxyethyl)guanidine
CID 90644718
1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111088612
1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111091178
1-[4-(ethylamino)phenyl]-2-(2-hydroxyethyl)guanidine;hydrochloride
CID 90644717
tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026934

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide (CID 111023000) is 1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/CCO)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide?
The InChIKey is NVQNJDSKUBJEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.HI/c1-3-10(2)11-4-6-12(7-5-11)16-13(14)15-8-9-17;/h4-7,10,17H,3,8-9H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide has a molecular weight of 363.24 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111023000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).