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

C14H22FN3 — CID 111128251

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCc1ccccc1F
InChIInChI=1S/C14H22FN3/c1-3-4-7-10-17-14(16-2)18-11-12-8-5-6-9-13(12)15/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H2,16,17,18)
InChIKeyGCJGXGOCGUBVHD-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.68
Rot. Bonds6

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

1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine (PubChem CID 111128251) has the molecular formula C14H22FN3 and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
PubChem CID111128251
Molecular FormulaC14H22FN3
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCc1ccccc1F
InChIInChI=1S/C14H22FN3/c1-3-4-7-10-17-14(16-2)18-11-12-8-5-6-9-13(12)15/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H2,16,17,18)
InChIKeyGCJGXGOCGUBVHD-UHFFFAOYSA-N
XLogP2.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.68
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-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626539
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111266057
ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111264730
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
1-[3-[di(propan-2-yl)amino]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111692171
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111264723
1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111173878
tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111829866
1-(2-cyclopropylethyl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604575
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111266631

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine (CID 111128251) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine is CCCCCN/C(=N\C)NCc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine?
The InChIKey is GCJGXGOCGUBVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3/c1-3-4-7-10-17-14(16-2)18-11-12-8-5-6-9-13(12)15/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine?
1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine has a molecular weight of 251.35 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine is sourced from PubChem (CID 111128251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).