1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine

C15H24FN3 — CID 111128237

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCc1ccc(F)cc1
InChIInChI=1S/C15H24FN3/c1-3-4-5-11-18-15(17-2)19-12-10-13-6-8-14(16)9-7-13/h6-9H,3-5,10-12H2,1-2H3,(H2,17,18,19)
InChIKeyDYHRFLJWUQLNRV-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.72
Rot. Bonds7

About 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine (PubChem CID 111128237) has the molecular formula C15H24FN3 and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine
PubChem CID111128237
Molecular FormulaC15H24FN3
Molecular Weight265.38 g/mol
Exact Mass265.20
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCc1ccc(F)cc1
InChIInChI=1S/C15H24FN3/c1-3-4-5-11-18-15(17-2)19-12-10-13-6-8-14(16)9-7-13/h6-9H,3-5,10-12H2,1-2H3,(H2,17,18,19)
InChIKeyDYHRFLJWUQLNRV-UHFFFAOYSA-N
XLogP2.72
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128529
1-(2-butoxyethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229636
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229089
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230265
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111965479
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111229104
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
1-(2-cyclopropylethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111604568
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111228743
1-[3-(azepan-1-yl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111228860
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123694

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine (CID 111128237) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine is CCCCCN/C(=N\C)NCCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine?
The InChIKey is DYHRFLJWUQLNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3/c1-3-4-5-11-18-15(17-2)19-12-10-13-6-8-14(16)9-7-13/h6-9H,3-5,10-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine?
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine has a molecular weight of 265.38 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine is sourced from PubChem (CID 111128237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).