4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide

C12H15N5O2 — CID 140518126

IUPAC4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]/N=C(\N)c1nonc1CN[C@@H](CO)c1ccccc1
InChIInChI=1S/C12H15N5O2/c13-12(14)11-9(16-19-17-11)6-15-10(7-18)8-4-2-1-3-5-8/h1-5,10,15,18H,6-7H2,(H3,13,14)/t10-/m0/s1
InChIKeyPODLBZVMYADVRK-JTQLQIEISA-N
MW261.28 g/mol
LogP0.18
Rot. Bonds6

About 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide

4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 140518126) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID140518126
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]/N=C(\N)c1nonc1CN[C@@H](CO)c1ccccc1
InChIInChI=1S/C12H15N5O2/c13-12(14)11-9(16-19-17-11)6-15-10(7-18)8-4-2-1-3-5-8/h1-5,10,15,18H,6-7H2,(H3,13,14)/t10-/m0/s1
InChIKeyPODLBZVMYADVRK-JTQLQIEISA-N
XLogP0.18
TPSA121.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]benzamide
CID 103766364
4-[(propylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 140518154
(2R)-2-[[4-(difluoromethyl)phenyl]methylamino]-2-phenylethanol
CID 104709077
N-(2-hydroxy-1-phenylethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110001205
2-[(2,6-dichlorophenyl)methylamino]-2-phenylethanol
CID 63182715
(2R)-2-phenyl-2-(thiophen-3-ylmethylamino)ethanol
CID 103766360
(2R)-2-[(4-cyclopropylphenyl)methylamino]-2-phenylethanol
CID 107862540
4-[(2-morpholin-4-ylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 140518136
(2S)-2-phenyl-2-[(2-propylpyrazol-3-yl)methylamino]ethanol
CID 107862266
2-(benzylamino)-2-(4-chlorophenyl)ethanol
CID 61046547
2-[(2-bromophenyl)methylamino]-2-phenylethanol
CID 6613037

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 140518126) is 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide is [H]/N=C(\N)c1nonc1CN[C@@H](CO)c1ccccc1.
What is the InChIKey of 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is PODLBZVMYADVRK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N5O2/c13-12(14)11-9(16-19-17-11)6-15-10(7-18)8-4-2-1-3-5-8/h1-5,10,15,18H,6-7H2,(H3,13,14)/t10-/m0/s1.
What are the key properties of 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 261.28 g/mol, XLogP of 0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 140518126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).