3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide

C14H22FN3O — CID 107200217

IUPAC3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)CCCCCO)c(F)c1
InChIInChI=1S/C14H22FN3O/c1-18(7-3-2-4-8-19)10-12-6-5-11(14(16)17)9-13(12)15/h5-6,9,19H,2-4,7-8,10H2,1H3,(H3,16,17)
InChIKeyIXXDTABCCGQJEG-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.70
Rot. Bonds8

About 3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide

3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide (PubChem CID 107200217) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide
PubChem CID107200217
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)CCCCCO)c(F)c1
InChIInChI=1S/C14H22FN3O/c1-18(7-3-2-4-8-19)10-12-6-5-11(14(16)17)9-13(12)15/h5-6,9,19H,2-4,7-8,10H2,1H3,(H3,16,17)
InChIKeyIXXDTABCCGQJEG-UHFFFAOYSA-N
XLogP1.70
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.70
H-Bond Donors ≤ 53
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

4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 107200228
4-[[3-hydroxypropyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114230260
3-fluoro-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207857
4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide
CID 61417008
ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 165399364
3-fluoro-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 43571163
4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667717
3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572176
3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
CID 63837980
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107199866
4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
CID 61446080
3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 79490942

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide (CID 107200217) is 3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)CCCCCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide?
The InChIKey is IXXDTABCCGQJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-18(7-3-2-4-8-19)10-12-6-5-11(14(16)17)9-13(12)15/h5-6,9,19H,2-4,7-8,10H2,1H3,(H3,16,17).
What are the key properties of 3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide?
3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide has a molecular weight of 267.35 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 107200217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).