3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide

C12H18N2O2 — CID 76883227

IUPAC3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide
SMILESCCC(C)OCc1cccc(C(N)=NO)c1
InChIInChI=1S/C12H18N2O2/c1-3-9(2)16-8-10-5-4-6-11(7-10)12(13)14-15/h4-7,9,15H,3,8H2,1-2H3,(H2,13,14)
InChIKeyTWZYDLFOKJZVDW-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.10
Rot. Bonds5

About 3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide

3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide (PubChem CID 76883227) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide
PubChem CID76883227
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide
SMILESCCC(C)OCc1cccc(C(N)=NO)c1
InChIInChI=1S/C12H18N2O2/c1-3-9(2)16-8-10-5-4-6-11(7-10)12(13)14-15/h4-7,9,15H,3,8H2,1-2H3,(H2,13,14)
InChIKeyTWZYDLFOKJZVDW-UHFFFAOYSA-N
XLogP2.10
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.10
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-(2-butoxyethoxymethyl)-N'-hydroxybenzenecarboximidamide
CID 43128365
N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 77032298
N'-hydroxy-3-[(3-methoxyphenoxy)methyl]benzenecarboximidamide
CID 24699055
3-[(2-fluorophenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 74312754
N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
CID 43125833
N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572156
N'-hydroxy-3-pentan-2-yloxybenzenecarboximidamide
CID 107892882
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
3-[butan-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 62971843
N'-hydroxy-3-[[3-(methoxymethyl)anilino]methyl]benzenecarboximidamide
CID 77031597
butan-2-yloxymethylbenzene;ethane
CID 161043537
3-[(4-chloro-3-methylphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 43185939

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide (CID 76883227) is 3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide is CCC(C)OCc1cccc(C(N)=NO)c1.
What is the InChIKey of 3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is TWZYDLFOKJZVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-9(2)16-8-10-5-4-6-11(7-10)12(13)14-15/h4-7,9,15H,3,8H2,1-2H3,(H2,13,14).
What are the key properties of 3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide?
3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 222.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76883227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).