1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine

C14H22FN3O — CID 111684162

IUPAC1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine
SMILESCCCCN/C(N)=N/CC(C)Oc1ccccc1F
InChIInChI=1S/C14H22FN3O/c1-3-4-9-17-14(16)18-10-11(2)19-13-8-6-5-7-12(13)15/h5-8,11H,3-4,9-10H2,1-2H3,(H3,16,17,18)
InChIKeyFVMADGJQUOMDJO-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.30
Rot. Bonds7

About 1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine

1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine (PubChem CID 111684162) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine
PubChem CID111684162
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine
SMILESCCCCN/C(N)=N/CC(C)Oc1ccccc1F
InChIInChI=1S/C14H22FN3O/c1-3-4-9-17-14(16)18-10-11(2)19-13-8-6-5-7-12(13)15/h5-8,11H,3-4,9-10H2,1-2H3,(H3,16,17,18)
InChIKeyFVMADGJQUOMDJO-UHFFFAOYSA-N
XLogP2.30
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.30
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

1-hexyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820601
2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111465552
1-(3-ethoxypropyl)-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682363
1-butyl-2-[2-(2-methoxyphenyl)propyl]guanidine
CID 111097623
1-fluoro-2-[(2R)-heptan-2-yl]oxybenzene
CID 14766294
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111684470
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine
CID 111058120
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine
CID 111684134
1-butyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030277
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111685107
2-[2-(2-fluorophenoxy)butyl]-1-propan-2-ylguanidine
CID 111752698
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111684562

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine?
The IUPAC name of 1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine (CID 111684162) is 1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine.
What is the SMILES notation for 1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine?
The canonical SMILES for 1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine is CCCCN/C(N)=N/CC(C)Oc1ccccc1F.
What is the InChIKey of 1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine?
The InChIKey is FVMADGJQUOMDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-3-4-9-17-14(16)18-10-11(2)19-13-8-6-5-7-12(13)15/h5-8,11H,3-4,9-10H2,1-2H3,(H3,16,17,18).
What are the key properties of 1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine?
1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine has a molecular weight of 267.35 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine is sourced from PubChem (CID 111684162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).