2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide

C13H20FN3O — CID 81056626

IUPAC2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CN(C)CCOCC
InChIInChI=1S/C13H20FN3O/c1-3-18-7-6-17(2)9-10-4-5-11(14)8-12(10)13(15)16/h4-5,8H,3,6-7,9H2,1-2H3,(H3,15,16)
InChIKeyYUQKHTXBMPIYFB-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.58
Rot. Bonds7

About 2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide

2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide (PubChem CID 81056626) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide
PubChem CID81056626
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CN(C)CCOCC
InChIInChI=1S/C13H20FN3O/c1-3-18-7-6-17(2)9-10-4-5-11(14)8-12(10)13(15)16/h4-5,8H,3,6-7,9H2,1-2H3,(H3,15,16)
InChIKeyYUQKHTXBMPIYFB-UHFFFAOYSA-N
XLogP1.58
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

5-fluoro-2-[[methyl(2-phenylethyl)amino]methyl]benzenecarboximidamide
CID 65488750
2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide
CID 63290672
5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 63290840
5-fluoro-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 63290670
2-(butoxymethyl)-5-fluorobenzenecarboximidamide
CID 63291033
5-fluoro-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 63290756
2-[(N-ethylanilino)methyl]-5-fluorobenzenecarboximidamide
CID 63290879
2-[[1-cyclopropylethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide
CID 63290799
2-[3-(dimethylamino)propoxy]-5-fluorobenzenecarboximidamide
CID 63667993
2-[(2-ethylphenoxy)methyl]-5-fluorobenzenecarboximidamide
CID 63291072
5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide
CID 63291251
5-fluoro-2-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 63711867

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide?
The IUPAC name of 2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide (CID 81056626) is 2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide.
What is the SMILES notation for 2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide?
The canonical SMILES for 2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1CN(C)CCOCC.
What is the InChIKey of 2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide?
The InChIKey is YUQKHTXBMPIYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-3-18-7-6-17(2)9-10-4-5-11(14)8-12(10)13(15)16/h4-5,8H,3,6-7,9H2,1-2H3,(H3,15,16).
What are the key properties of 2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide?
2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide has a molecular weight of 253.32 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide is sourced from PubChem (CID 81056626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).