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

C12H18FN3 — CID 111853632

IUPAC1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESCCN/C(=N\C)NCc1ccc(F)c(C)c1
InChIInChI=1S/C12H18FN3/c1-4-15-12(14-3)16-8-10-5-6-11(13)9(2)7-10/h5-7H,4,8H2,1-3H3,(H2,14,15,16)
InChIKeyYDGWHLADQWCDJX-UHFFFAOYSA-N
MW223.29 g/mol
LogP1.82
Rot. Bonds3

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

1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111853632) has the molecular formula C12H18FN3 and a molecular weight of 223.29 g/mol. Its IUPAC name is 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID111853632
Molecular FormulaC12H18FN3
Molecular Weight223.29 g/mol
Exact Mass223.15
IUPAC Name1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESCCN/C(=N\C)NCc1ccc(F)c(C)c1
InChIInChI=1S/C12H18FN3/c1-4-15-12(14-3)16-8-10-5-6-11(13)9(2)7-10/h5-7H,4,8H2,1-3H3,(H2,14,15,16)
InChIKeyYDGWHLADQWCDJX-UHFFFAOYSA-N
XLogP1.82
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 51.82
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'}

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Related Compounds

1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
1-[(4-fluoro-3-methylphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893194
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-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110967053
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-[2-(ethylsulfonylamino)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854332
1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853682
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258511
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250125

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (CID 111853632) is 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is CCN/C(=N\C)NCc1ccc(F)c(C)c1.
What is the InChIKey of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is YDGWHLADQWCDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3/c1-4-15-12(14-3)16-8-10-5-6-11(13)9(2)7-10/h5-7H,4,8H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 223.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111853632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).