N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide

C13H21N3O2 — CID 77027448

IUPACN'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide
SMILESCCC(NC(CO)Cc1ccccc1)C(N)=NO
InChIInChI=1S/C13H21N3O2/c1-2-12(13(14)16-18)15-11(9-17)8-10-6-4-3-5-7-10/h3-7,11-12,15,17-18H,2,8-9H2,1H3,(H2,14,16)
InChIKeyUTDLDKOVTDWNAT-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.70
Rot. Bonds7

About N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide

N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide (PubChem CID 77027448) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide
PubChem CID77027448
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide
SMILESCCC(NC(CO)Cc1ccccc1)C(N)=NO
InChIInChI=1S/C13H21N3O2/c1-2-12(13(14)16-18)15-11(9-17)8-10-6-4-3-5-7-10/h3-7,11-12,15,17-18H,2,8-9H2,1H3,(H2,14,16)
InChIKeyUTDLDKOVTDWNAT-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
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-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide
CID 77065013
(2S)-3-phenyl-2-(1-phenylpropan-2-ylamino)propan-1-ol
CID 107862363
(2S)-2-(3-methylbutan-2-ylamino)-3-phenylpropan-1-ol
CID 102613770
methyl 2-[(1-hydroxy-3-phenylpropan-2-yl)amino]propanoate
CID 63261414
2-(pentan-2-ylamino)-3-phenylpropan-1-ol
CID 63260839
2-(2-benzylanilino)-N'-hydroxybutanimidamide
CID 77025350
2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide
CID 77031297
2-amino-N'-hydroxy-3-phenylpropanimidamide
CID 24972923
(2R)-3-phenyl-2-(propylamino)propan-1-ol
CID 59859919
(2R)-2-phenyl-2-(1-phenylbutan-2-ylamino)ethanol
CID 103788766
2-[(1-hydroxy-3-phenylpropan-2-yl)amino]propanenitrile
CID 63261459
2-[1-(3-chlorophenyl)propylamino]-3-phenylpropan-1-ol
CID 63260675

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide?
The IUPAC name of N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide (CID 77027448) is N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide is CCC(NC(CO)Cc1ccccc1)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide?
The InChIKey is UTDLDKOVTDWNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-12(13(14)16-18)15-11(9-17)8-10-6-4-3-5-7-10/h3-7,11-12,15,17-18H,2,8-9H2,1H3,(H2,14,16).
What are the key properties of N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide?
N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide has a molecular weight of 251.33 g/mol, XLogP of 0.70, 7 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-3-phenylpropan-2-yl)amino]butanimidamide is sourced from PubChem (CID 77027448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).