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

C15H25FIN3 — CID 111101336

IUPAC1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CC(C)(C)c1ccc(F)cc1.I
InChIInChI=1S/C15H24FN3.HI/c1-4-5-10-18-14(17)19-11-15(2,3)12-6-8-13(16)9-7-12;/h6-9H,4-5,10-11H2,1-3H3,(H3,17,18,19);1H
InChIKeyOCYRTCRTWBOJPO-UHFFFAOYSA-N
MW393.29 g/mol
LogP3.43
Rot. Bonds6

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

1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111101336) has the molecular formula C15H25FIN3 and a molecular weight of 393.29 g/mol. Its IUPAC name is 1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
PubChem CID111101336
Molecular FormulaC15H25FIN3
Molecular Weight393.29 g/mol
Exact Mass393.11
IUPAC Name1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CC(C)(C)c1ccc(F)cc1.I
InChIInChI=1S/C15H24FN3.HI/c1-4-5-10-18-14(17)19-11-15(2,3)12-6-8-13(16)9-7-12;/h6-9H,4-5,10-11H2,1-3H3,(H3,17,18,19);1H
InChIKeyOCYRTCRTWBOJPO-UHFFFAOYSA-N
XLogP3.43
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101337
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide
CID 111805199
1-tert-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101349
2-[2-(4-fluorophenyl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111101364
1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111101396
1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582730
2-[2-(4-fluorophenyl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111101365
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
CID 111823786
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine
CID 111805182
2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111625532
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
CID 110061981
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide (CID 111101336) is 1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide is CCCCN/C(N)=N/CC(C)(C)c1ccc(F)cc1.I.
What is the InChIKey of 1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is OCYRTCRTWBOJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3.HI/c1-4-5-10-18-14(17)19-11-15(2,3)12-6-8-13(16)9-7-12;/h6-9H,4-5,10-11H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 393.29 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111101336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).