1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine

C11H17FN4O — CID 116513185

IUPAC1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine
SMILESCCC/N=C(\NN)Nc1ccc(OC)c(F)c1
InChIInChI=1S/C11H17FN4O/c1-3-6-14-11(16-13)15-8-4-5-10(17-2)9(12)7-8/h4-5,7H,3,6,13H2,1-2H3,(H2,14,15,16)
InChIKeyWLPUXVQBOVTBJN-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.48
Rot. Bonds4

About 1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine

1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine (PubChem CID 116513185) has the molecular formula C11H17FN4O and a molecular weight of 240.28 g/mol. Its IUPAC name is 1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine.

Molecular Properties

Compound Name1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine
PubChem CID116513185
Molecular FormulaC11H17FN4O
Molecular Weight240.28 g/mol
Exact Mass240.14
IUPAC Name1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine
SMILESCCC/N=C(\NN)Nc1ccc(OC)c(F)c1
InChIInChI=1S/C11H17FN4O/c1-3-6-14-11(16-13)15-8-4-5-10(17-2)9(12)7-8/h4-5,7H,3,6,13H2,1-2H3,(H2,14,15,16)
InChIKeyWLPUXVQBOVTBJN-UHFFFAOYSA-N
XLogP1.48
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(3-fluoro-4-methoxyphenyl)-2-(3-methoxypropyl)guanidine
CID 116513187
1-amino-3-(3,4-difluorophenyl)-2-propylguanidine
CID 116512257
1-amino-3-(3,4-diethoxyphenyl)-2-propylguanidine
CID 116512039
1-amino-3-(3,4-dimethylphenyl)-2-propylguanidine
CID 116512604
1-amino-3-(3-fluoro-5-methoxyphenyl)-2-propylguanidine
CID 114262957
1-amino-3-(2-fluoro-5-methoxyphenyl)-2-propylguanidine
CID 116515895
1-amino-3-(4-ethoxy-3-fluorophenyl)-2-methylguanidine
CID 116511010
1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 116511680
1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine
CID 113399815
1-amino-3-(4-fluoro-3-methoxyphenyl)-2-methylguanidine
CID 114841239
1-amino-2-butyl-3-(4-methoxyphenyl)guanidine
CID 116511366
1-amino-3-phenyl-2-propylguanidine
CID 116511382

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine?
The IUPAC name of 1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine (CID 116513185) is 1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine.
What is the SMILES notation for 1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine?
The canonical SMILES for 1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine is CCC/N=C(\NN)Nc1ccc(OC)c(F)c1.
What is the InChIKey of 1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine?
The InChIKey is WLPUXVQBOVTBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O/c1-3-6-14-11(16-13)15-8-4-5-10(17-2)9(12)7-8/h4-5,7H,3,6,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine?
1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine has a molecular weight of 240.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-fluoro-4-methoxyphenyl)-2-propylguanidine is sourced from PubChem (CID 116513185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).