N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide

C13H21N3O2 — CID 64537481

IUPACN'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide
SMILESCC(C)(CO)NCC(/C(N)=N/O)c1ccccc1
InChIInChI=1S/C13H21N3O2/c1-13(2,9-17)15-8-11(12(14)16-18)10-6-4-3-5-7-10/h3-7,11,15,17-18H,8-9H2,1-2H3,(H2,14,16)
InChIKeyXWHVXLDNUVPFMF-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.88
Rot. Bonds6

About N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide

N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide (PubChem CID 64537481) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide
PubChem CID64537481
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide
SMILESCC(C)(CO)NCC(/C(N)=N/O)c1ccccc1
InChIInChI=1S/C13H21N3O2/c1-13(2,9-17)15-8-11(12(14)16-18)10-6-4-3-5-7-10/h3-7,11,15,17-18H,8-9H2,1-2H3,(H2,14,16)
InChIKeyXWHVXLDNUVPFMF-UHFFFAOYSA-N
XLogP0.88
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.88
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

2-[[(2R)-2-phenylpropyl]amino]ethanol
CID 6993687
(2S)-2-[(2-Phenylpropyl)amino]propan-1-ol
CID 119031403
2-Methyl-2-[(2-phenylethyl)amino]propan-1-ol
CID 3030932
5-fluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide
CID 64332070
5-fluoro-N'-hydroxy-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide
CID 77028870
5-fluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide
CID 77030039
N'-hydroxy-2-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanimidamide
CID 77043947
5-fluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]benzenecarboximidamide
CID 77046481
2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 81963980
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]propanimidamide
CID 103369713
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]propanimidamide
CID 103370243
N'-hydroxy-2-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]propanimidamide
CID 105646686

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide?
The IUPAC name of N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide (CID 64537481) is N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide is CC(C)(CO)NCC(/C(N)=N/O)c1ccccc1.
What is the InChIKey of N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide?
The InChIKey is XWHVXLDNUVPFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,9-17)15-8-11(12(14)16-18)10-6-4-3-5-7-10/h3-7,11,15,17-18H,8-9H2,1-2H3,(H2,14,16).
What are the key properties of N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide?
N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide has a molecular weight of 251.33 g/mol, XLogP of 0.88, 6 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-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide is sourced from PubChem (CID 64537481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).