3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide

C14H22ClN3O — CID 106329343

IUPAC3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
SMILESCCC(C)(CC)NCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C14H22ClN3O/c1-4-14(3,5-2)17-9-11-7-6-10(8-12(11)15)13(16)18-19/h6-8,17,19H,4-5,9H2,1-3H3,(H2,16,18)
InChIKeyFKHKXKXPXHSWGG-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.10
Rot. Bonds6

About 3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide (PubChem CID 106329343) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
PubChem CID106329343
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
SMILESCCC(C)(CC)NCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C14H22ClN3O/c1-4-14(3,5-2)17-9-11-7-6-10(8-12(11)15)13(16)18-19/h6-8,17,19H,4-5,9H2,1-3H3,(H2,16,18)
InChIKeyFKHKXKXPXHSWGG-UHFFFAOYSA-N
XLogP3.10
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.10
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

3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide
CID 102667453
3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667041
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
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-chloro-4-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667113
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
3-chloro-4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107606986
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667127

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide (CID 106329343) is 3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide is CCC(C)(CC)NCc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide?
The InChIKey is FKHKXKXPXHSWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-4-14(3,5-2)17-9-11-7-6-10(8-12(11)15)13(16)18-19/h6-8,17,19H,4-5,9H2,1-3H3,(H2,16,18).
What are the key properties of 3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide has a molecular weight of 283.80 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 106329343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).