1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine

C17H20FN3O — CID 111057914

IUPAC1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCOc2cccc(F)c2)cc1C
InChIInChI=1S/C17H20FN3O/c1-12-6-7-15(10-13(12)2)21-17(19)20-8-9-22-16-5-3-4-14(18)11-16/h3-7,10-11H,8-9H2,1-2H3,(H3,19,20,21)
InChIKeyLAHNAKOIUVRRJQ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.25
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine

1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine (PubChem CID 111057914) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
PubChem CID111057914
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCOc2cccc(F)c2)cc1C
InChIInChI=1S/C17H20FN3O/c1-12-6-7-15(10-13(12)2)21-17(19)20-8-9-22-16-5-3-4-14(18)11-16/h3-7,10-11H,8-9H2,1-2H3,(H3,19,20,21)
InChIKeyLAHNAKOIUVRRJQ-UHFFFAOYSA-N
XLogP3.25
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111057887
1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
CID 111036910
1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816943
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111752239
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111752240
1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802855
1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
CID 111076309
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111806119
N-[3-[2-[[amino-(3-methylanilino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111101623
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111752173
2-[2-(3-methoxyphenoxy)ethyl]-1-phenylguanidine
CID 100667411

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine (CID 111057914) is 1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine is Cc1ccc(N/C(N)=N/CCOc2cccc(F)c2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine?
The InChIKey is LAHNAKOIUVRRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-12-6-7-15(10-13(12)2)21-17(19)20-8-9-22-16-5-3-4-14(18)11-16/h3-7,10-11H,8-9H2,1-2H3,(H3,19,20,21).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine?
1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine has a molecular weight of 301.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine is sourced from PubChem (CID 111057914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).