N'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide

C9H21N3O2 — CID 77032703

IUPACN'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide
SMILESCC(C)CC(CO)NC(C)C(N)=NO
InChIInChI=1S/C9H21N3O2/c1-6(2)4-8(5-13)11-7(3)9(10)12-14/h6-8,11,13-14H,4-5H2,1-3H3,(H2,10,12)
InChIKeyXGJFDTJGQZZGFE-UHFFFAOYSA-N
MW203.29 g/mol
LogP0.12
Rot. Bonds6

About N'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide

N'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide (PubChem CID 77032703) has the molecular formula C9H21N3O2 and a molecular weight of 203.29 g/mol. Its IUPAC name is N'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide
PubChem CID77032703
Molecular FormulaC9H21N3O2
Molecular Weight203.29 g/mol
Exact Mass203.16
IUPAC NameN'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide
SMILESCC(C)CC(CO)NC(C)C(N)=NO
InChIInChI=1S/C9H21N3O2/c1-6(2)4-8(5-13)11-7(3)9(10)12-14/h6-8,11,13-14H,4-5H2,1-3H3,(H2,10,12)
InChIKeyXGJFDTJGQZZGFE-UHFFFAOYSA-N
XLogP0.12
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N'-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]propanimidamide
CID 106189728
2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanamide
CID 61247308
N'-hydroxy-2-(4-hydroxybutan-2-ylamino)propanimidamide
CID 83176383
N'-hydroxy-2-[(2-hydroxy-4-methylpentyl)amino]propanimidamide
CID 107153055
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-N-(3-methylbutyl)propanamide
CID 61247605
2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide
CID 77065013
N'-hydroxy-2-[(5-hydroxy-4-methylpentyl)amino]propanimidamide
CID 106161760
N-tert-butyl-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanamide
CID 61246884
N'-hydroxy-2-(4-hydroxybutylamino)propanimidamide
CID 106842319
2-(2,6-dimethylheptan-4-ylamino)propanoic acid
CID 61499456
4-methyl-2-(5-methylheptan-3-ylamino)pentan-1-ol
CID 61245372
2-[(1-amino-1-hydroxyiminopropan-2-yl)amino]-N-methylpropanamide
CID 77031758

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide (CID 77032703) is N'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide is CC(C)CC(CO)NC(C)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide?
The InChIKey is XGJFDTJGQZZGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2/c1-6(2)4-8(5-13)11-7(3)9(10)12-14/h6-8,11,13-14H,4-5H2,1-3H3,(H2,10,12).
What are the key properties of N'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide?
N'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide has a molecular weight of 203.29 g/mol, XLogP of 0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide is sourced from PubChem (CID 77032703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).