2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine

C15H22FN3O — CID 136921204

IUPAC2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/CC(CC)Oc1ccccc1F
InChIInChI=1S/C15H22FN3O/c1-4-12(10-19-15(17)18-9-11(2)3)20-14-8-6-5-7-13(14)16/h5-8,12H,2,4,9-10H2,1,3H3,(H3,17,18,19)
InChIKeyOPAXYBURANAKRK-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.46
Rot. Bonds7

About 2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine

2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine (PubChem CID 136921204) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine
PubChem CID136921204
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/CC(CC)Oc1ccccc1F
InChIInChI=1S/C15H22FN3O/c1-4-12(10-19-15(17)18-9-11(2)3)20-14-8-6-5-7-13(14)16/h5-8,12H,2,4,9-10H2,1,3H3,(H3,17,18,19)
InChIKeyOPAXYBURANAKRK-UHFFFAOYSA-N
XLogP2.46
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.46
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-fluorophenoxy)butyl]-1-propan-2-ylguanidine
CID 111752698
2-[2-(2-fluorophenoxy)butyl]-1-(2-methoxyphenyl)guanidine
CID 111752680
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111039925
1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine
CID 111684162
1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 111968011
N'-[2-(2-fluorophenoxy)butyl]morpholine-4-carboximidamide
CID 111752728
1-cyclopropyl-2-[2-(2-fluorophenoxy)butyl]-1-methylguanidine;hydroiodide
CID 110031022
1-(2-methylprop-2-enyl)-2-(2-phenylpropyl)guanidine
CID 136924616
2-[2-(4-fluorophenyl)-2-methoxyethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136926778
2-[2-(3-fluorophenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine
CID 136921329
3-(2-fluorophenoxy)pentan-1-amine
CID 43368122
2-(3-methyl-2-phenylbutyl)-1-(2-methylprop-2-enyl)guanidine
CID 136921150

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine (CID 136921204) is 2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(N)=N/CC(CC)Oc1ccccc1F.
What is the InChIKey of 2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine?
The InChIKey is OPAXYBURANAKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-4-12(10-19-15(17)18-9-11(2)3)20-14-8-6-5-7-13(14)16/h5-8,12H,2,4,9-10H2,1,3H3,(H3,17,18,19).
What are the key properties of 2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine?
2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine has a molecular weight of 279.36 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 136921204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).