N'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide

C13H29N3O2 — CID 77114035

IUPACN'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide
SMILESCC(C)CC(C)(O)CNCCC(C)(C)C(N)=NO
InChIInChI=1S/C13H29N3O2/c1-10(2)8-13(5,17)9-15-7-6-12(3,4)11(14)16-18/h10,15,17-18H,6-9H2,1-5H3,(H2,14,16)
InChIKeyYTVSMNCWXSYHHO-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.54
Rot. Bonds8

About N'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide

N'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide (PubChem CID 77114035) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is N'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide
PubChem CID77114035
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC NameN'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide
SMILESCC(C)CC(C)(O)CNCCC(C)(C)C(N)=NO
InChIInChI=1S/C13H29N3O2/c1-10(2)8-13(5,17)9-15-7-6-12(3,4)11(14)16-18/h10,15,17-18H,6-9H2,1-5H3,(H2,14,16)
InChIKeyYTVSMNCWXSYHHO-UHFFFAOYSA-N
XLogP1.54
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide?
The IUPAC name of N'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide (CID 77114035) is N'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide.
What is the SMILES notation for N'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide?
The canonical SMILES for N'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide is CC(C)CC(C)(O)CNCCC(C)(C)C(N)=NO.
What is the InChIKey of N'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide?
The InChIKey is YTVSMNCWXSYHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-10(2)8-13(5,17)9-15-7-6-12(3,4)11(14)16-18/h10,15,17-18H,6-9H2,1-5H3,(H2,14,16).
What are the key properties of N'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide?
N'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide has a molecular weight of 259.39 g/mol, XLogP of 1.54, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-2,2-dimethylbutanimidamide is sourced from PubChem (CID 77114035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).