N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide

C13H21N3O2 — CID 113495841

IUPACN'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide
SMILESCCCC(O)CNCc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C13H21N3O2/c1-2-3-12(17)9-15-8-10-4-6-11(7-5-10)13(14)16-18/h4-7,12,15,17-18H,2-3,8-9H2,1H3,(H2,14,16)
InChIKeyLSXZVGBCDFGTHO-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.03
Rot. Bonds7

About N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide

N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide (PubChem CID 113495841) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide
PubChem CID113495841
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide
SMILESCCCC(O)CNCc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C13H21N3O2/c1-2-3-12(17)9-15-8-10-4-6-11(7-5-10)13(14)16-18/h4-7,12,15,17-18H,2-3,8-9H2,1H3,(H2,14,16)
InChIKeyLSXZVGBCDFGTHO-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
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

N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide
CID 77025588
2-[4-[(2-hydroxypentylamino)methyl]phenyl]acetic acid
CID 103268434
4-[(2-butoxyethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031227
4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77029990
N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide
CID 113478920
4-butyl-N'-hydroxybenzenecarboximidamide
CID 7018220
4-[(2-hydroxypentylamino)methyl]-3-methylbenzamide
CID 114480836
N'-hydroxy-4-[[2-(4-methylcyclohexyl)ethylamino]methyl]benzenecarboximidamide
CID 77028502
N'-hydroxy-4-(2-methylpentoxymethyl)benzenecarboximidamide
CID 103283917
4-[(2-hydroxypentylamino)methyl]-2-methoxyphenol
CID 115978569
4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032610
4-[[1-(diethylamino)propan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77032034

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide (CID 113495841) is N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide is CCCC(O)CNCc1ccc(/C(N)=N/O)cc1.
What is the InChIKey of N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide?
The InChIKey is LSXZVGBCDFGTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-3-12(17)9-15-8-10-4-6-11(7-5-10)13(14)16-18/h4-7,12,15,17-18H,2-3,8-9H2,1H3,(H2,14,16).
What are the key properties of N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide?
N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide has a molecular weight of 251.33 g/mol, XLogP of 1.03, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 113495841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).