3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide

C14H23ClN4O2 — CID 106148684

IUPAC3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(C)CC(C)(O)CNCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C14H23ClN4O2/c1-14(20,9-19(2)3)8-17-7-11-5-4-10(6-12(11)15)13(16)18-21/h4-6,17,20-21H,7-9H2,1-3H3,(H2,16,18)
InChIKeyBHNCCGUKACGRHC-UHFFFAOYSA-N
MW314.82 g/mol
LogP0.84
Rot. Bonds7

About 3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide

3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 106148684) has the molecular formula C14H23ClN4O2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID106148684
Molecular FormulaC14H23ClN4O2
Molecular Weight314.82 g/mol
Exact Mass314.15
IUPAC Name3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(C)CC(C)(O)CNCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C14H23ClN4O2/c1-14(20,9-19(2)3)8-17-7-11-5-4-10(6-12(11)15)13(16)18-21/h4-6,17,20-21H,7-9H2,1-3H3,(H2,16,18)
InChIKeyBHNCCGUKACGRHC-UHFFFAOYSA-N
XLogP0.84
TPSA94.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482972
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102667216
3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114267018
3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide
CID 102666967
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide
CID 102667101
3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide
CID 106136322
3-chloro-N'-hydroxy-4-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide
CID 102667453

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide (CID 106148684) is 3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide is CN(C)CC(C)(O)CNCc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is BHNCCGUKACGRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O2/c1-14(20,9-19(2)3)8-17-7-11-5-4-10(6-12(11)15)13(16)18-21/h4-6,17,20-21H,7-9H2,1-3H3,(H2,16,18).
What are the key properties of 3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide?
3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 314.82 g/mol, XLogP of 0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 106148684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).