1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide

C13H17FIN3 — CID 111361182

IUPAC1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCCc1ccccc1F.I
InChIInChI=1S/C13H16FN3.HI/c1-3-9-16-13(15-2)17-10-8-11-6-4-5-7-12(11)14;/h1,4-7H,8-10H2,2H3,(H2,15,16,17);1H
InChIKeyVTPYWGFXGLMINF-UHFFFAOYSA-N
MW361.20 g/mol
LogP1.78
Rot. Bonds4

About 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111361182) has the molecular formula C13H17FIN3 and a molecular weight of 361.20 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111361182
Molecular FormulaC13H17FIN3
Molecular Weight361.20 g/mol
Exact Mass361.05
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCCc1ccccc1F.I
InChIInChI=1S/C13H16FN3.HI/c1-3-9-16-13(15-2)17-10-8-11-6-4-5-7-12(11)14;/h1,4-7H,8-10H2,2H3,(H2,15,16,17);1H
InChIKeyVTPYWGFXGLMINF-UHFFFAOYSA-N
XLogP1.78
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[2-(2-fluorophenyl)ethyl]-2,3-dimethylguanidine
CID 110914261
2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111134716
1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361404
1-[2-(2-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340223
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002258
1-[2-(2-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111355633
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111785925
1-(2-butoxyethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361650
N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111362894
1-[(4-cyanophenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361790
tert-butyl N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111361096

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide (CID 111361182) is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N\C)NCCc1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is VTPYWGFXGLMINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3.HI/c1-3-9-16-13(15-2)17-10-8-11-6-4-5-7-12(11)14;/h1,4-7H,8-10H2,2H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 361.20 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111361182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).