1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide

C14H23FIN3 — CID 111151501

IUPAC1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C14H22FN3.HI/c1-4-5-8-17-14(16-3)18-10-12-6-7-13(15)11(2)9-12;/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyRWQDRTJQLIGSNJ-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.22
Rot. Bonds5

About 1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide

1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111151501) has the molecular formula C14H23FIN3 and a molecular weight of 379.26 g/mol. Its IUPAC name is 1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111151501
Molecular FormulaC14H23FIN3
Molecular Weight379.26 g/mol
Exact Mass379.09
IUPAC Name1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C14H22FN3.HI/c1-4-5-8-17-14(16-3)18-10-12-6-7-13(15)11(2)9-12;/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyRWQDRTJQLIGSNJ-UHFFFAOYSA-N
XLogP3.22
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 53.22
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-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854346
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129552
1-[(4-fluoro-3-methylphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893194
1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine
CID 111833163
1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111150855
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854125
1-[2-(ethylsulfonylamino)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854332
1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111998152
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853019

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111151501) is 1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCc1ccc(F)c(C)c1.I.
What is the InChIKey of 1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RWQDRTJQLIGSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3.HI/c1-4-5-8-17-14(16-3)18-10-12-6-7-13(15)11(2)9-12;/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 379.26 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111151501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).