1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide

C15H25FIN3 — CID 111101396

IUPAC1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC(C)(C)c1ccc(F)cc1.I
InChIInChI=1S/C15H24FN3.HI/c1-5-11(2)19-14(17)18-10-15(3,4)12-6-8-13(16)9-7-12;/h6-9,11H,5,10H2,1-4H3,(H3,17,18,19);1H
InChIKeyCIYSJCXNQKIZIK-UHFFFAOYSA-N
MW393.29 g/mol
LogP3.42
Rot. Bonds5

About 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide

1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111101396) has the molecular formula C15H25FIN3 and a molecular weight of 393.29 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
PubChem CID111101396
Molecular FormulaC15H25FIN3
Molecular Weight393.29 g/mol
Exact Mass393.11
IUPAC Name1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC(C)(C)c1ccc(F)cc1.I
InChIInChI=1S/C15H24FN3.HI/c1-5-11(2)19-14(17)18-10-15(3,4)12-6-8-13(16)9-7-12;/h6-9,11H,5,10H2,1-4H3,(H3,17,18,19);1H
InChIKeyCIYSJCXNQKIZIK-UHFFFAOYSA-N
XLogP3.42
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.42
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'}

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Related Compounds

1-tert-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101349
1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111101336
1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101337
2-[[amino-(butan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 110919317
2-[2-(4-ethylphenyl)-2-methylpropyl]-1-propan-2-ylguanidine
CID 111859843
1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111498002
2-(2-methyl-2-phenylpropyl)-1-propan-2-ylguanidine
CID 62363532
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
3-[[amino-(butan-2-ylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 110920182
2-[2-(2-fluorophenyl)-2-methylpropyl]-1-propan-2-ylguanidine
CID 111095348
1-butan-2-yl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 51132121
2-[2-(4-fluorophenyl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111101364

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide (CID 111101396) is 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/CC(C)(C)c1ccc(F)cc1.I.
What is the InChIKey of 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is CIYSJCXNQKIZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3.HI/c1-5-11(2)19-14(17)18-10-15(3,4)12-6-8-13(16)9-7-12;/h6-9,11H,5,10H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 393.29 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111101396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).