4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

C12H16FN3O — CID 77026658

IUPAC4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(CNCC2CC2)c(F)c1
InChIInChI=1S/C12H16FN3O/c13-11-5-9(12(14)16-17)3-4-10(11)7-15-6-8-1-2-8/h3-5,8,15,17H,1-2,6-7H2,(H2,14,16)
InChIKeyRIYUWVJAZVBMEP-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.42
Rot. Bonds5

About 4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77026658) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77026658
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(CNCC2CC2)c(F)c1
InChIInChI=1S/C12H16FN3O/c13-11-5-9(12(14)16-17)3-4-10(11)7-15-6-8-1-2-8/h3-5,8,15,17H,1-2,6-7H2,(H2,14,16)
InChIKeyRIYUWVJAZVBMEP-UHFFFAOYSA-N
XLogP1.42
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.42
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 113463881
3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide
CID 77032733
3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 77031208
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
CID 77032481
3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide
CID 106293141
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
CID 115360512
4-[(cyclopropylsulfamoylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 114812348
4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76982852
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 77031243

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 77026658) is 4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(CNCC2CC2)c(F)c1.
What is the InChIKey of 4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is RIYUWVJAZVBMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c13-11-5-9(12(14)16-17)3-4-10(11)7-15-6-8-1-2-8/h3-5,8,15,17H,1-2,6-7H2,(H2,14,16).
What are the key properties of 4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 237.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77026658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).