3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

C13H18FN3O2 — CID 107116962

IUPAC3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CNCC(O)C2CC2)c1F
InChIInChI=1S/C13H18FN3O2/c14-12-9(2-1-3-10(12)13(15)17-19)6-16-7-11(18)8-4-5-8/h1-3,8,11,16,18-19H,4-7H2,(H2,15,17)
InChIKeyUMMRAXAIRXFWMU-UHFFFAOYSA-N
MW267.30 g/mol
LogP0.78
Rot. Bonds6

About 3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107116962) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107116962
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CNCC(O)C2CC2)c1F
InChIInChI=1S/C13H18FN3O2/c14-12-9(2-1-3-10(12)13(15)17-19)6-16-7-11(18)8-4-5-8/h1-3,8,11,16,18-19H,4-7H2,(H2,15,17)
InChIKeyUMMRAXAIRXFWMU-UHFFFAOYSA-N
XLogP0.78
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628
2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide
CID 107116640
3-[(1-cyclopropylpropan-2-ylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116955
3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117428
3-[(1-cyclohexylethylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116941
2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide
CID 107116916
2-fluoro-N'-hydroxy-3-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]benzenecarboximidamide
CID 106361752
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77113883
3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide
CID 106277755
3-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117103
3-[[(1-ethylcyclobutyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117447

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (CID 107116962) is 3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1cccc(CNCC(O)C2CC2)c1F.
What is the InChIKey of 3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is UMMRAXAIRXFWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c14-12-9(2-1-3-10(12)13(15)17-19)6-16-7-11(18)8-4-5-8/h1-3,8,11,16,18-19H,4-7H2,(H2,15,17).
What are the key properties of 3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 267.30 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107116962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).