4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide

C13H29N3O2 — CID 106256717

IUPAC4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCCC(CC)(CO)CNCCC(C)(C)C(N)=NO
InChIInChI=1S/C13H29N3O2/c1-5-13(6-2,10-17)9-15-8-7-12(3,4)11(14)16-18/h15,17-18H,5-10H2,1-4H3,(H2,14,16)
InChIKeyXZEGDHLLIAMVPR-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.54
Rot. Bonds9

About 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide

4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 106256717) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID106256717
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Name4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCCC(CC)(CO)CNCCC(C)(C)C(N)=NO
InChIInChI=1S/C13H29N3O2/c1-5-13(6-2,10-17)9-15-8-7-12(3,4)11(14)16-18/h15,17-18H,5-10H2,1-4H3,(H2,14,16)
InChIKeyXZEGDHLLIAMVPR-UHFFFAOYSA-N
XLogP1.54
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N'-hydroxy-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethylbutanimidamide
CID 106148640
4-(butylamino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77061981
N'-hydroxy-5-[(2-hydroxy-2-methylpentyl)amino]-2,2-dimethylpentanimidamide
CID 106293197
N'-hydroxy-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2,2-dimethylpentanimidamide
CID 106148665
5-(butylamino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064126
4-(2-ethylsulfinylethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 104867132
6-(3,3-dimethylbutylamino)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711627
N'-hydroxy-2,2-dimethyl-5-(2-methylbutan-2-ylamino)pentanimidamide
CID 77063628
4-(2-cyclopropylethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77072429
5-[(4-amino-4-hydroxyimino-3,3-dimethylbutyl)amino]pentanamide
CID 114162300
N'-hydroxy-2,2-dimethyl-4-(2,3,3-trimethylbutylamino)butanimidamide
CID 83144600
5-(3-ethylsulfanylpropylamino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 114248120

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide (CID 106256717) is 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide is CCC(CC)(CO)CNCCC(C)(C)C(N)=NO.
What is the InChIKey of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is XZEGDHLLIAMVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-5-13(6-2,10-17)9-15-8-7-12(3,4)11(14)16-18/h15,17-18H,5-10H2,1-4H3,(H2,14,16).
What are the key properties of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide?
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 259.39 g/mol, XLogP of 1.54, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 106256717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).