N'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide

C13H21N3O2 — CID 105058316

IUPACN'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide
SMILESCC(CO)(NCCC/C(N)=N/O)c1ccccc1
InChIInChI=1S/C13H21N3O2/c1-13(10-17,11-6-3-2-4-7-11)15-9-5-8-12(14)16-18/h2-4,6-7,15,17-18H,5,8-10H2,1H3,(H2,14,16)
InChIKeyHWRFAYVSYQCPDG-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.01
Rot. Bonds7

About N'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide

N'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide (PubChem CID 105058316) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide
PubChem CID105058316
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide
SMILESCC(CO)(NCCC/C(N)=N/O)c1ccccc1
InChIInChI=1S/C13H21N3O2/c1-13(10-17,11-6-3-2-4-7-11)15-9-5-8-12(14)16-18/h2-4,6-7,15,17-18H,5,8-10H2,1H3,(H2,14,16)
InChIKeyHWRFAYVSYQCPDG-UHFFFAOYSA-N
XLogP1.01
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.01
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

5-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanoic acid
CID 113411730
2-(2-hydroxyethylamino)-2-phenylpropan-1-ol
CID 115674879
2-(3-methoxypropylamino)-2-phenylpropan-1-ol
CID 115621374
5-[(1-hydroxy-2-phenylpropan-2-yl)amino]-2,2-dimethylpentanenitrile
CID 115670388
2-(3-methylbutylamino)-2-phenylpropan-1-ol
CID 115619641
N'-hydroxy-4-(3-methylpentan-3-ylamino)butanimidamide
CID 106329372
2-(2-tert-butylsulfonylethylamino)-2-phenylpropan-1-ol
CID 103713971
N'-hydroxy-4-(2-methylanilino)butanimidamide
CID 77025856
(1-hydroxy-2-phenylpropan-2-yl)urea
CID 105059189
(2R)-2-(methylamino)-2-phenylpropan-1-ol
CID 93471124
2-[2-(4-bromophenoxy)ethylamino]-2-phenylpropan-1-ol
CID 115619649
N-carbamoyl-2-[(1-hydroxy-2-phenylpropan-2-yl)amino]acetamide
CID 115619664

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide?
The IUPAC name of N'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide (CID 105058316) is N'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide?
The canonical SMILES for N'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide is CC(CO)(NCCC/C(N)=N/O)c1ccccc1.
What is the InChIKey of N'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide?
The InChIKey is HWRFAYVSYQCPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(10-17,11-6-3-2-4-7-11)15-9-5-8-12(14)16-18/h2-4,6-7,15,17-18H,5,8-10H2,1H3,(H2,14,16).
What are the key properties of N'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide?
N'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide has a molecular weight of 251.33 g/mol, XLogP of 1.01, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]butanimidamide is sourced from PubChem (CID 105058316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).