3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide

C14H20FN3O — CID 102781535

IUPAC3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)cc(CN2CCC(C)C2CO)c1
InChIInChI=1S/C14H20FN3O/c1-9-2-3-18(13(9)8-19)7-10-4-11(14(16)17)6-12(15)5-10/h4-6,9,13,19H,2-3,7-8H2,1H3,(H3,16,17)
InChIKeyLMLNQXZCYGSOCW-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.31
Rot. Bonds4

About 3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide

3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 102781535) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID102781535
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)cc(CN2CCC(C)C2CO)c1
InChIInChI=1S/C14H20FN3O/c1-9-2-3-18(13(9)8-19)7-10-4-11(14(16)17)6-12(15)5-10/h4-6,9,13,19H,2-3,7-8H2,1H3,(H3,16,17)
InChIKeyLMLNQXZCYGSOCW-UHFFFAOYSA-N
XLogP1.31
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.31
H-Bond Donors ≤ 53
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

3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 112625806
4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide
CID 102781528
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-5-fluorobenzenecarboximidamide
CID 115560114
[1-[(3-amino-5-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 103350027
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanimidamide
CID 102781514
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
[3-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 102788811
[1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788246
3-(2-cyclobutylethoxymethyl)-5-fluorobenzenecarboximidamide
CID 106202137
[1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788541
[1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102777799
[1-[(3-chlorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788253

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 102781535) is 3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(F)cc(CN2CCC(C)C2CO)c1.
What is the InChIKey of 3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is LMLNQXZCYGSOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-9-2-3-18(13(9)8-19)7-10-4-11(14(16)17)6-12(15)5-10/h4-6,9,13,19H,2-3,7-8H2,1H3,(H3,16,17).
What are the key properties of 3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 265.33 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 102781535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).