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

C15H24FN3 — CID 111037720

IUPAC2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/Cc1ccc(C)c(F)c1
InChIInChI=1S/C15H24FN3/c1-3-4-5-6-9-18-15(17)19-11-13-8-7-12(2)14(16)10-13/h7-8,10H,3-6,9,11H2,1-2H3,(H3,17,18,19)
InChIKeyFOHRUSHWWLHMDZ-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.12
Rot. Bonds7

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

2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine (PubChem CID 111037720) has the molecular formula C15H24FN3 and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine
PubChem CID111037720
Molecular FormulaC15H24FN3
Molecular Weight265.38 g/mol
Exact Mass265.20
IUPAC Name2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/Cc1ccc(C)c(F)c1
InChIInChI=1S/C15H24FN3/c1-3-4-5-6-9-18-15(17)19-11-13-8-7-12(2)14(16)10-13/h7-8,10H,3-6,9,11H2,1-2H3,(H3,17,18,19)
InChIKeyFOHRUSHWWLHMDZ-UHFFFAOYSA-N
XLogP3.12
TPSA50.41 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 ≤ 53.12
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'}

Analyze 2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111037700
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine
CID 111817114
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111037730
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
CID 111033144
1-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095699
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine
CID 111087369
2-[(3-cyanophenyl)methyl]-1-hexylguanidine
CID 111052214
2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine
CID 111821587
1-hexyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061382

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine?
The IUPAC name of 2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine (CID 111037720) is 2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine.
What is the SMILES notation for 2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine?
The canonical SMILES for 2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine is CCCCCCN/C(N)=N/Cc1ccc(C)c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine?
The InChIKey is FOHRUSHWWLHMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3/c1-3-4-5-6-9-18-15(17)19-11-13-8-7-12(2)14(16)10-13/h7-8,10H,3-6,9,11H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine?
2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine has a molecular weight of 265.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine is sourced from PubChem (CID 111037720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).