N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide

C14H21N3O3 — CID 114949677

IUPACN'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
SMILESCN(CC1(O)CCOCC1)c1ccccc1/C(N)=N/O
InChIInChI=1S/C14H21N3O3/c1-17(10-14(18)6-8-20-9-7-14)12-5-3-2-4-11(12)13(15)16-19/h2-5,18-19H,6-10H2,1H3,(H2,15,16)
InChIKeyKJKDGGPXHRWRPI-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.76
Rot. Bonds4

About N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide

N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide (PubChem CID 114949677) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
PubChem CID114949677
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
SMILESCN(CC1(O)CCOCC1)c1ccccc1/C(N)=N/O
InChIInChI=1S/C14H21N3O3/c1-17(10-14(18)6-8-20-9-7-14)12-5-3-2-4-11(12)13(15)16-19/h2-5,18-19H,6-10H2,1H3,(H2,15,16)
InChIKeyKJKDGGPXHRWRPI-UHFFFAOYSA-N
XLogP0.76
TPSA91.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.76
H-Bond Donors ≤ 53
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-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide
CID 107930031
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949747
4-[(3-amino-N,2-dimethylanilino)methyl]oxan-4-ol
CID 114947739
4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol
CID 114947799
4-[[2-(1-hydroxypropyl)-N-methylanilino]methyl]oxan-4-ol
CID 114950338
4-chloro-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
CID 114949633
4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
CID 114949643
5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949754
2-[2-(dimethylamino)ethyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 55226951
N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide
CID 76951613
2-bromo-6-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949762
4-[(2-amino-3-ethoxy-N-methylanilino)methyl]oxan-4-ol
CID 114947773

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide (CID 114949677) is N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide is CN(CC1(O)CCOCC1)c1ccccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide?
The InChIKey is KJKDGGPXHRWRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-17(10-14(18)6-8-20-9-7-14)12-5-3-2-4-11(12)13(15)16-19/h2-5,18-19H,6-10H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide?
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide has a molecular weight of 279.34 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide is sourced from PubChem (CID 114949677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).