3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide

C13H20FN3O — CID 54946665

IUPAC3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)C(C)COC)c(F)c1
InChIInChI=1S/C13H20FN3O/c1-9(8-18-3)17(2)7-11-5-4-10(13(15)16)6-12(11)14/h4-6,9H,7-8H2,1-3H3,(H3,15,16)
InChIKeyHGJJQJNIMFEBMC-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.58
Rot. Bonds6

About 3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide

3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide (PubChem CID 54946665) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide
PubChem CID54946665
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)C(C)COC)c(F)c1
InChIInChI=1S/C13H20FN3O/c1-9(8-18-3)17(2)7-11-5-4-10(13(15)16)6-12(11)14/h4-6,9H,7-8H2,1-3H3,(H3,15,16)
InChIKeyHGJJQJNIMFEBMC-UHFFFAOYSA-N
XLogP1.58
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide (CID 54946665) is 3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)C(C)COC)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide?
The InChIKey is HGJJQJNIMFEBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-9(8-18-3)17(2)7-11-5-4-10(13(15)16)6-12(11)14/h4-6,9H,7-8H2,1-3H3,(H3,15,16).
What are the key properties of 3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide?
3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide has a molecular weight of 253.32 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 54946665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).