2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine

C13H20FN3O — CID 97014177

IUPAC2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine
SMILESCC[C@@H](C/N=C(\N)N(C)C)Oc1cccc(F)c1
InChIInChI=1S/C13H20FN3O/c1-4-11(9-16-13(15)17(2)3)18-12-7-5-6-10(14)8-12/h5-8,11H,4,9H2,1-3H3,(H2,15,16)/t11-/m0/s1
InChIKeyWWPHXIZHACMHIH-NSHDSACASA-N
MW253.32 g/mol
LogP1.86
Rot. Bonds5

About 2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine

2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine (PubChem CID 97014177) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine
PubChem CID97014177
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine
SMILESCC[C@@H](C/N=C(\N)N(C)C)Oc1cccc(F)c1
InChIInChI=1S/C13H20FN3O/c1-4-11(9-16-13(15)17(2)3)18-12-7-5-6-10(14)8-12/h5-8,11H,4,9H2,1-3H3,(H2,15,16)/t11-/m0/s1
InChIKeyWWPHXIZHACMHIH-NSHDSACASA-N
XLogP1.86
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-fluorophenoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111970238
2-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 111970141
N'-[2-(3-fluorophenoxy)butyl]thiomorpholine-4-carboximidamide
CID 111970223
1-[2-(3-fluorophenoxy)butyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111970194
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 109475920
2-[2-(3-fluorophenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111970244
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 109475869
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine
CID 109475585
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043632
N-ethyl-2-(3-fluorophenoxy)butan-1-amine
CID 62459043

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine?
The IUPAC name of 2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine (CID 97014177) is 2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine is CC[C@@H](C/N=C(\N)N(C)C)Oc1cccc(F)c1.
What is the InChIKey of 2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine?
The InChIKey is WWPHXIZHACMHIH-NSHDSACASA-N. The full InChI is InChI=1S/C13H20FN3O/c1-4-11(9-16-13(15)17(2)3)18-12-7-5-6-10(14)8-12/h5-8,11H,4,9H2,1-3H3,(H2,15,16)/t11-/m0/s1.
What are the key properties of 2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine?
2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine has a molecular weight of 253.32 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3-fluorophenoxy)butyl]-1,1-dimethylguanidine is sourced from PubChem (CID 97014177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).