1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide

C15H25FIN3 — CID 111306587

IUPAC1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C15H24FN3.HI/c1-12(2)9-10-18-15(17-3)19(4)11-13-5-7-14(16)8-6-13;/h5-8,12H,9-11H2,1-4H3,(H,17,18);1H
InChIKeyJRKHOTRWGVJWGQ-UHFFFAOYSA-N
MW393.29 g/mol
LogP3.50
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111306587) has the molecular formula C15H25FIN3 and a molecular weight of 393.29 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111306587
Molecular FormulaC15H25FIN3
Molecular Weight393.29 g/mol
Exact Mass393.11
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C15H24FN3.HI/c1-12(2)9-10-18-15(17-3)19(4)11-13-5-7-14(16)8-6-13;/h5-8,12H,9-11H2,1-4H3,(H,17,18);1H
InChIKeyJRKHOTRWGVJWGQ-UHFFFAOYSA-N
XLogP3.50
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
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-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111307596
3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306512
1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide
CID 111306530
3-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111307176
3-[2-(2-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307465
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111272322
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111307634
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111306707
3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306551
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307897
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111307350
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111307247

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 111306587) is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide is C/N=C(\NCCC(C)C)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is JRKHOTRWGVJWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3.HI/c1-12(2)9-10-18-15(17-3)19(4)11-13-5-7-14(16)8-6-13;/h5-8,12H,9-11H2,1-4H3,(H,17,18);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 393.29 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111306587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).