1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine

C13H20FN3O — CID 111970146

IUPAC1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
SMILESCCC(CN/C(=N/C)NC)Oc1cccc(F)c1
InChIInChI=1S/C13H20FN3O/c1-4-11(9-17-13(15-2)16-3)18-12-7-5-6-10(14)8-12/h5-8,11H,4,9H2,1-3H3,(H2,15,16,17)
InChIKeyJAKFXSKFNNLSLH-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.78
Rot. Bonds5

About 1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine

1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine (PubChem CID 111970146) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
PubChem CID111970146
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
SMILESCCC(CN/C(=N/C)NC)Oc1cccc(F)c1
InChIInChI=1S/C13H20FN3O/c1-4-11(9-17-13(15-2)16-3)18-12-7-5-6-10(14)8-12/h5-8,11H,4,9H2,1-3H3,(H2,15,16,17)
InChIKeyJAKFXSKFNNLSLH-UHFFFAOYSA-N
XLogP1.78
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948
1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 109475875
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
4-[[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109475318
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109475503
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 109475797
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109475442
N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide
CID 109476113
2-fluoro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475813

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine (CID 111970146) is 1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine is CCC(CN/C(=N/C)NC)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine?
The InChIKey is JAKFXSKFNNLSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-4-11(9-17-13(15-2)16-3)18-12-7-5-6-10(14)8-12/h5-8,11H,4,9H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine?
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine has a molecular weight of 253.32 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine is sourced from PubChem (CID 111970146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).