N'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide

C9H21N3O2 — CID 77031962

IUPACN'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide
SMILESCC(C)CC(CO)NCCC(N)=NO
InChIInChI=1S/C9H21N3O2/c1-7(2)5-8(6-13)11-4-3-9(10)12-14/h7-8,11,13-14H,3-6H2,1-2H3,(H2,10,12)
InChIKeyVZAFBYHUNYUFIX-UHFFFAOYSA-N
MW203.29 g/mol
LogP0.12
Rot. Bonds7

About N'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide

N'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide (PubChem CID 77031962) has the molecular formula C9H21N3O2 and a molecular weight of 203.29 g/mol. Its IUPAC name is N'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide
PubChem CID77031962
Molecular FormulaC9H21N3O2
Molecular Weight203.29 g/mol
Exact Mass203.16
IUPAC NameN'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide
SMILESCC(C)CC(CO)NCCC(N)=NO
InChIInChI=1S/C9H21N3O2/c1-7(2)5-8(6-13)11-4-3-9(10)12-14/h7-8,11,13-14H,3-6H2,1-2H3,(H2,10,12)
InChIKeyVZAFBYHUNYUFIX-UHFFFAOYSA-N
XLogP0.12
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
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

3,3,3-trifluoro-N'-hydroxy-2-[(1-hydroxybutan-2-ylamino)methyl]propanimidamide
CID 103369624
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanimidamide
CID 103369961
3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentan-2-ylamino)methyl]propanimidamide
CID 103369999
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]propanimidamide
CID 106350255
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]propanimidamide
CID 113808005
N'-hydroxy-3-[2-(3-methylbutoxy)ethylamino]pentanimidamide
CID 64336466
N'-hydroxy-3-(1-hydroxypropan-2-ylamino)pentanimidamide
CID 77027542
N'-hydroxy-3-[[1-(hydroxymethyl)cyclopentyl]amino]-2-methylpropanimidamide
CID 77027613
N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]propanimidamide
CID 77027815
N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanimidamide
CID 77027816
N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide
CID 77027817
N'-hydroxy-3-[[1-(hydroxymethyl)cyclopentyl]amino]butanimidamide
CID 77027818

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide (CID 77031962) is N'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide is CC(C)CC(CO)NCCC(N)=NO.
What is the InChIKey of N'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide?
The InChIKey is VZAFBYHUNYUFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2/c1-7(2)5-8(6-13)11-4-3-9(10)12-14/h7-8,11,13-14H,3-6H2,1-2H3,(H2,10,12).
What are the key properties of N'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide?
N'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide has a molecular weight of 203.29 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanimidamide is sourced from PubChem (CID 77031962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).