3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide

C13H20ClN3O2 — CID 102667453

IUPAC3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCOCC(C)(C)NCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C13H20ClN3O2/c1-13(2,8-19-3)16-7-10-5-4-9(6-11(10)14)12(15)17-18/h4-6,16,18H,7-8H2,1-3H3,(H2,15,17)
InChIKeyXCRAYQKGEYYEDF-UHFFFAOYSA-N
MW285.78 g/mol
LogP1.95
Rot. Bonds6

About 3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide (PubChem CID 102667453) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide
PubChem CID102667453
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCOCC(C)(C)NCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C13H20ClN3O2/c1-13(2,8-19-3)16-7-10-5-4-9(6-11(10)14)12(15)17-18/h4-6,16,18H,7-8H2,1-3H3,(H2,15,17)
InChIKeyXCRAYQKGEYYEDF-UHFFFAOYSA-N
XLogP1.95
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 51.95
H-Bond Donors ≤ 53
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

3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86683498
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106161712
3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667041
3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 106148684
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide
CID 77031772
3-chloro-N'-hydroxy-4-[[(2-methylcyclopentyl)amino]methyl]benzenecarboximidamide
CID 102667145
3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114267018
3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide
CID 102666967
3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667229

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide (CID 102667453) is 3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide is COCC(C)(C)NCc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is XCRAYQKGEYYEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-13(2,8-19-3)16-7-10-5-4-9(6-11(10)14)12(15)17-18/h4-6,16,18H,7-8H2,1-3H3,(H2,15,17).
What are the key properties of 3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 285.78 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 102667453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).