4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide

C11H16FN3O — CID 22985353

IUPAC4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide
SMILESCCCO/N=C(\N)c1ccc(CN)c(F)c1
InChIInChI=1S/C11H16FN3O/c1-2-5-16-15-11(14)8-3-4-9(7-13)10(12)6-8/h3-4,6H,2,5,7,13H2,1H3,(H2,14,15)
InChIKeyNHYMONLPWSHTPY-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.33
Rot. Bonds5

About 4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide

4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide (PubChem CID 22985353) has the molecular formula C11H16FN3O and a molecular weight of 225.27 g/mol. Its IUPAC name is 4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide
PubChem CID22985353
Molecular FormulaC11H16FN3O
Molecular Weight225.27 g/mol
Exact Mass225.13
IUPAC Name4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide
SMILESCCCO/N=C(\N)c1ccc(CN)c(F)c1
InChIInChI=1S/C11H16FN3O/c1-2-5-16-15-11(14)8-3-4-9(7-13)10(12)6-8/h3-4,6H,2,5,7,13H2,1H3,(H2,14,15)
InChIKeyNHYMONLPWSHTPY-UHFFFAOYSA-N
XLogP1.33
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.33
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Methylbenzamide oxime
CID 5493168
4-(Aminomethyl)benzenecarboximidamide
CID 2756474
3-Fluoro-4-Methylbenzenecarboximidamide
CID 2737377
p-Toluamidoxime
CID 5373151
Benzenecarboximidamide, 3-fluoro-4-methyl-, hydrochloride (1:1)
CID 16667439
3-Fluoro-N-hydroxy-4-methylbenzamidine
CID 2737375
4-[(E)-2-(3,4-difluorophenyl)ethenyl]-N'-hydroxybenzenecarboximidamide
CID 137655918
N'-Hydroxy-4-methylbenzenecarboximidamide
CID 209113
(3-Fluoro-4-methylphenyl)(hydroxyimino)methylamine
CID 5702879
3-Fluoro-4-methylbenzamide oxime
CID 5706468
2-Fluoro-4-methylbenzene-1-carboximidamide hydrochloride
CID 155971038
N'-hydroxy-4-pentylbenzenecarboximidamide
CID 5712285

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide?
The IUPAC name of 4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide (CID 22985353) is 4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide.
What is the SMILES notation for 4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide?
The canonical SMILES for 4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide is CCCO/N=C(\N)c1ccc(CN)c(F)c1.
What is the InChIKey of 4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide?
The InChIKey is NHYMONLPWSHTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O/c1-2-5-16-15-11(14)8-3-4-9(7-13)10(12)6-8/h3-4,6H,2,5,7,13H2,1H3,(H2,14,15).
What are the key properties of 4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide?
4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide has a molecular weight of 225.27 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide is sourced from PubChem (CID 22985353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).