5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide

C16H18FN3O — CID 65339992

IUPAC5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(CN(C)c2ccc(F)cc2)ccc1OC
InChIInChI=1S/C16H18FN3O/c1-20(13-6-4-12(17)5-7-13)10-11-3-8-15(21-2)14(9-11)16(18)19/h3-9H,10H2,1-2H3,(H3,18,19)
InChIKeyVYJOEQLNOKAWLD-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.75
Rot. Bonds5

About 5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide

5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide (PubChem CID 65339992) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide
PubChem CID65339992
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(CN(C)c2ccc(F)cc2)ccc1OC
InChIInChI=1S/C16H18FN3O/c1-20(13-6-4-12(17)5-7-13)10-11-3-8-15(21-2)14(9-11)16(18)19/h3-9H,10H2,1-2H3,(H3,18,19)
InChIKeyVYJOEQLNOKAWLD-UHFFFAOYSA-N
XLogP2.75
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.75
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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Related Compounds

2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide
CID 112660240
5-ethyl-2-methoxybenzenecarboximidamide
CID 82490617
2-methoxy-5-[[methyl(2-propan-2-yloxyethyl)amino]methyl]benzenecarboximidamide
CID 81056628
5-[[cyclobutylmethyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 65340374
5-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 65338837
2-methoxy-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 65340080
5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 65339872
4-[(2-methoxy-5-methylphenyl)methyl-methylamino]benzenecarboximidamide
CID 62970325
2-methoxy-5-[[methyl(oxolan-3-yl)amino]methyl]benzenecarboximidamide
CID 82739228
2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide
CID 65338650
2-methoxy-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 65339795
5-fluoro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzenecarboximidamide
CID 107743256

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of 5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide (CID 65339992) is 5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for 5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide is [H]/N=C(\N)c1cc(CN(C)c2ccc(F)cc2)ccc1OC.
What is the InChIKey of 5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide?
The InChIKey is VYJOEQLNOKAWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-20(13-6-4-12(17)5-7-13)10-11-3-8-15(21-2)14(9-11)16(18)19/h3-9H,10H2,1-2H3,(H3,18,19).
What are the key properties of 5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide?
5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide has a molecular weight of 287.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 65339992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).