N'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide

C12H17N3O2 — CID 80713948

IUPACN'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CNC2CCOC2)c1
InChIInChI=1S/C12H17N3O2/c13-12(15-16)10-3-1-2-9(6-10)7-14-11-4-5-17-8-11/h1-3,6,11,14,16H,4-5,7-8H2,(H2,13,15)
InChIKeyHGYBSUZRDVZNAL-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.66
Rot. Bonds4

About N'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide

N'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide (PubChem CID 80713948) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide
PubChem CID80713948
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CNC2CCOC2)c1
InChIInChI=1S/C12H17N3O2/c13-12(15-16)10-3-1-2-9(6-10)7-14-11-4-5-17-8-11/h1-3,6,11,14,16H,4-5,7-8H2,(H2,13,15)
InChIKeyHGYBSUZRDVZNAL-UHFFFAOYSA-N
XLogP0.66
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.66
H-Bond Donors ≤ 53
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

3-[(oxolan-3-ylamino)methyl]benzamide
CID 63332008
3-[(cyclohex-3-en-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77075368
3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620
3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77109740
N-[[3-(trifluoromethyl)phenyl]methyl]oxolan-3-amine
CID 63331563
N'-hydroxy-3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide
CID 114629959
N'-hydroxy-3-(morpholin-4-ylmethyl)benzenecarboximidamide
CID 24694925
N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide
CID 81130732
N'-hydroxy-3-[[(2-oxopiperidin-3-yl)amino]methyl]benzenecarboximidamide
CID 77030094
3-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031167
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
CID 76932795
4-[(cyclopropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026385

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide (CID 80713948) is N'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide is N/C(=N/O)c1cccc(CNC2CCOC2)c1.
What is the InChIKey of N'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide?
The InChIKey is HGYBSUZRDVZNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-12(15-16)10-3-1-2-9(6-10)7-14-11-4-5-17-8-11/h1-3,6,11,14,16H,4-5,7-8H2,(H2,13,15).
What are the key properties of N'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide?
N'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide has a molecular weight of 235.29 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 80713948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).