3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

C14H22FN3O — CID 107116403

IUPAC3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCC(C)N(CC)Cc1cccc(/C(N)=N/O)c1F
InChIInChI=1S/C14H22FN3O/c1-4-10(3)18(5-2)9-11-7-6-8-12(13(11)15)14(16)17-19/h6-8,10,19H,4-5,9H2,1-3H3,(H2,16,17)
InChIKeyGHSLPSNULQEEFL-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.54
Rot. Bonds6

About 3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107116403) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107116403
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCC(C)N(CC)Cc1cccc(/C(N)=N/O)c1F
InChIInChI=1S/C14H22FN3O/c1-4-10(3)18(5-2)9-11-7-6-8-12(13(11)15)14(16)17-19/h6-8,10,19H,4-5,9H2,1-3H3,(H2,16,17)
InChIKeyGHSLPSNULQEEFL-UHFFFAOYSA-N
XLogP2.54
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
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

3-[[ethyl(2-methylbutyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117213
3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117465
3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116611
3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide
CID 107115742
2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide
CID 106345731
3-[[3-(dimethylamino)propyl-methylamino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116601
3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116552
2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide
CID 107116649
2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116621
3-[(N,3-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116550

Frequently Asked Questions

What is the IUPAC name of 3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (CID 107116403) is 3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is CCC(C)N(CC)Cc1cccc(/C(N)=N/O)c1F.
What is the InChIKey of 3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is GHSLPSNULQEEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-4-10(3)18(5-2)9-11-7-6-8-12(13(11)15)14(16)17-19/h6-8,10,19H,4-5,9H2,1-3H3,(H2,16,17).
What are the key properties of 3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 267.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107116403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).