2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide

C11H17N3O3 — CID 77113883

IUPAC2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccccc1CNCC(O)CO
InChIInChI=1S/C11H17N3O3/c12-11(14-17)10-4-2-1-3-8(10)5-13-6-9(16)7-15/h1-4,9,13,15-17H,5-7H2,(H2,12,14)
InChIKeyYKJYYBHCVNJIHB-UHFFFAOYSA-N
MW239.28 g/mol
LogP-0.78
Rot. Bonds6

About 2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide

2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77113883) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77113883
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccccc1CNCC(O)CO
InChIInChI=1S/C11H17N3O3/c12-11(14-17)10-4-2-1-3-8(10)5-13-6-9(16)7-15/h1-4,9,13,15-17H,5-7H2,(H2,12,14)
InChIKeyYKJYYBHCVNJIHB-UHFFFAOYSA-N
XLogP-0.78
TPSA111.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide
CID 113492257
N'-hydroxy-2-(propylaminomethyl)benzenecarboximidamide
CID 77028736
N'-hydroxy-2-[(2-piperidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 77031315
2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77027172
3-[(2-chlorophenyl)methylamino]propane-1,2-diol
CID 57229220
3-[(2-fluorophenyl)methylamino]propane-1,2-diol
CID 56986233
N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030623
N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide
CID 114155961
N'-hydroxy-2-[(pyridazin-3-ylmethylamino)methyl]benzenecarboximidamide
CID 106896370
N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide
CID 77029595
3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116962
N'-hydroxy-2-(2-hydroxyethyl)benzenecarboximidamide
CID 142791611

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77113883) is 2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccccc1CNCC(O)CO.
What is the InChIKey of 2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is YKJYYBHCVNJIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c12-11(14-17)10-4-2-1-3-8(10)5-13-6-9(16)7-15/h1-4,9,13,15-17H,5-7H2,(H2,12,14).
What are the key properties of 2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide?
2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 239.28 g/mol, XLogP of -0.78, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77113883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).