3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine

C13H20FN3 — CID 111854366

IUPAC3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine
SMILESCCN/C(=N/Cc1ccc(F)c(C)c1)N(C)C
InChIInChI=1S/C13H20FN3/c1-5-15-13(17(3)4)16-9-11-6-7-12(14)10(2)8-11/h6-8H,5,9H2,1-4H3,(H,15,16)
InChIKeyRRVVWIZMOLKFBY-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.16
Rot. Bonds3

About 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine

3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine (PubChem CID 111854366) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine
PubChem CID111854366
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine
SMILESCCN/C(=N/Cc1ccc(F)c(C)c1)N(C)C
InChIInChI=1S/C13H20FN3/c1-5-15-13(17(3)4)16-9-11-6-7-12(14)10(2)8-11/h6-8H,5,9H2,1-4H3,(H,15,16)
InChIKeyRRVVWIZMOLKFBY-UHFFFAOYSA-N
XLogP2.16
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.16
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'}

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Related Compounds

3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111231264
2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365839
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386227
1-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571288
2-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111845964
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456844
1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine
CID 111854394
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111853343
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938785
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111853782
3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856596

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine?
The IUPAC name of 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine (CID 111854366) is 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine.
What is the SMILES notation for 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine?
The canonical SMILES for 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine is CCN/C(=N/Cc1ccc(F)c(C)c1)N(C)C.
What is the InChIKey of 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine?
The InChIKey is RRVVWIZMOLKFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-5-15-13(17(3)4)16-9-11-6-7-12(14)10(2)8-11/h6-8H,5,9H2,1-4H3,(H,15,16).
What are the key properties of 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine?
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine has a molecular weight of 237.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111854366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).