N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide

C12H19N3O2 — CID 113492257

IUPACN'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide
SMILESCCC(O)CNCc1ccccc1/C(N)=N/O
InChIInChI=1S/C12H19N3O2/c1-2-10(16)8-14-7-9-5-3-4-6-11(9)12(13)15-17/h3-6,10,14,16-17H,2,7-8H2,1H3,(H2,13,15)
InChIKeySHTKHXXQWVJRQC-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.64
Rot. Bonds6

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

N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide (PubChem CID 113492257) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide
PubChem CID113492257
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide
SMILESCCC(O)CNCc1ccccc1/C(N)=N/O
InChIInChI=1S/C12H19N3O2/c1-2-10(16)8-14-7-9-5-3-4-6-11(9)12(13)15-17/h3-6,10,14,16-17H,2,7-8H2,1H3,(H2,13,15)
InChIKeySHTKHXXQWVJRQC-UHFFFAOYSA-N
XLogP0.64
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.64
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

2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77113883
N'-hydroxy-2-(propylaminomethyl)benzenecarboximidamide
CID 77028736
N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide
CID 114155961
N'-hydroxy-2-[(2-piperidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 77031315
2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77027172
2-[(2-ethoxyethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77025252
2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028016
N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030623
1-[(2-bromophenyl)methylamino]butan-2-ol
CID 61401914
2-[(3-ethylpentan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77055815
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 114942647

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide (CID 113492257) is N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide is CCC(O)CNCc1ccccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide?
The InChIKey is SHTKHXXQWVJRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-10(16)8-14-7-9-5-3-4-6-11(9)12(13)15-17/h3-6,10,14,16-17H,2,7-8H2,1H3,(H2,13,15).
What are the key properties of N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide?
N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide has a molecular weight of 237.30 g/mol, XLogP of 0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 113492257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).