N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide

C12H18IN3O — CID 77070215

IUPACN'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide
SMILESCC(CN(C)Cc1ccc(I)cc1)C(N)=NO
InChIInChI=1S/C12H18IN3O/c1-9(12(14)15-17)7-16(2)8-10-3-5-11(13)6-4-10/h3-6,9,17H,7-8H2,1-2H3,(H2,14,15)
InChIKeyRTTKOAJBRQRYKM-UHFFFAOYSA-N
MW347.20 g/mol
LogP2.11
Rot. Bonds5

About N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide

N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide (PubChem CID 77070215) has the molecular formula C12H18IN3O and a molecular weight of 347.20 g/mol. Its IUPAC name is N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide
PubChem CID77070215
Molecular FormulaC12H18IN3O
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC NameN'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide
SMILESCC(CN(C)Cc1ccc(I)cc1)C(N)=NO
InChIInChI=1S/C12H18IN3O/c1-9(12(14)15-17)7-16(2)8-10-3-5-11(13)6-4-10/h3-6,9,17H,7-8H2,1-2H3,(H2,14,15)
InChIKeyRTTKOAJBRQRYKM-UHFFFAOYSA-N
XLogP2.11
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.11
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': 'iodine', '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

N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide
CID 76910796
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910782
N'-hydroxy-2-methyl-3-[methyl(2-methylpropyl)amino]propanimidamide
CID 43272171
3-[(5-bromothiophen-3-yl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910061
3-[(5-fluoro-3-pyridinyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 114084409
3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 54992078
2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide
CID 43175002
3-[2-ethylbutyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 82927481
3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54992271
N'-hydroxy-3-(4-iodoanilino)-2-methylpropanimidamide
CID 77030216
3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910333
N'-hydroxy-2-methyl-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanimidamide
CID 76930167

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide?
The IUPAC name of N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide (CID 77070215) is N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide is CC(CN(C)Cc1ccc(I)cc1)C(N)=NO.
What is the InChIKey of N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide?
The InChIKey is RTTKOAJBRQRYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O/c1-9(12(14)15-17)7-16(2)8-10-3-5-11(13)6-4-10/h3-6,9,17H,7-8H2,1-2H3,(H2,14,15).
What are the key properties of N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide?
N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide has a molecular weight of 347.20 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide is sourced from PubChem (CID 77070215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).