N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide

C14H23N3O — CID 43572156

IUPACN'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCCCC(C)N(C)Cc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C14H23N3O/c1-4-6-11(2)17(3)10-12-7-5-8-13(9-12)14(15)16-18/h5,7-9,11,18H,4,6,10H2,1-3H3,(H2,15,16)
InChIKeyUZSWFFYYBIQLRD-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.40
Rot. Bonds6

About N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide

N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide (PubChem CID 43572156) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
PubChem CID43572156
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC NameN'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCCCC(C)N(C)Cc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C14H23N3O/c1-4-6-11(2)17(3)10-12-7-5-8-13(9-12)14(15)16-18/h5,7-9,11,18H,4,6,10H2,1-3H3,(H2,15,16)
InChIKeyUZSWFFYYBIQLRD-UHFFFAOYSA-N
XLogP2.40
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[ethylsulfonyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 55142319
N'-hydroxy-3-[[methyl(3-methylbutylsulfonyl)amino]methyl]benzenecarboximidamide
CID 77008650
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76903702
N'-hydroxy-3-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarboximidamide
CID 61424625
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide
CID 76932782
1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea
CID 79161393
N'-hydroxy-3-[[2-methoxyethyl(methyl)amino]methyl]benzenecarboximidamide
CID 55135155
3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide
CID 76883227
N'-hydroxy-3-pentan-2-yloxybenzenecarboximidamide
CID 107892882
3-[butan-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 62971843
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 77032298

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide (CID 43572156) is N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide is CCCC(C)N(C)Cc1cccc(/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is UZSWFFYYBIQLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-4-6-11(2)17(3)10-12-7-5-8-13(9-12)14(15)16-18/h5,7-9,11,18H,4,6,10H2,1-3H3,(H2,15,16).
What are the key properties of N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide?
N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 249.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 43572156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).