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

C14H23FIN3 — CID 110967053

IUPAC1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(F)c(C)c1)NC(C)(C)C.I
InChIInChI=1S/C14H22FN3.HI/c1-10-8-11(6-7-12(10)15)9-17-13(16-5)18-14(2,3)4;/h6-8H,9H2,1-5H3,(H2,16,17,18);1H
InChIKeyVPKLARSCLPCKFO-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.22
Rot. Bonds2

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

1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 110967053) has the molecular formula C14H23FIN3 and a molecular weight of 379.26 g/mol. Its IUPAC name is 1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID110967053
Molecular FormulaC14H23FIN3
Molecular Weight379.26 g/mol
Exact Mass379.09
IUPAC Name1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(F)c(C)c1)NC(C)(C)C.I
InChIInChI=1S/C14H22FN3.HI/c1-10-8-11(6-7-12(10)15)9-17-13(16-5)18-14(2,3)4;/h6-8H,9H2,1-5H3,(H2,16,17,18);1H
InChIKeyVPKLARSCLPCKFO-UHFFFAOYSA-N
XLogP3.22
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
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': '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]-2,3-dimethylguanidine;hydroiodide
CID 110893194
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002673
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854148
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111853517
4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111853006
1-[2-(diethylamino)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853761
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258511
1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853682

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 110967053) is 1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(F)c(C)c1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is VPKLARSCLPCKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3.HI/c1-10-8-11(6-7-12(10)15)9-17-13(16-5)18-14(2,3)4;/h6-8H,9H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 379.26 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110967053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).