4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

C13H21N3O2 — CID 77032610

IUPAC4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCCOCC(C)NCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H21N3O2/c1-3-18-9-10(2)15-8-11-4-6-12(7-5-11)13(14)16-17/h4-7,10,15,17H,3,8-9H2,1-2H3,(H2,14,16)
InChIKeyZKJLFWZFYKPVSN-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.30
Rot. Bonds7

About 4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77032610) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77032610
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCCOCC(C)NCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H21N3O2/c1-3-18-9-10(2)15-8-11-4-6-12(7-5-11)13(14)16-17/h4-7,10,15,17H,3,8-9H2,1-2H3,(H2,14,16)
InChIKeyZKJLFWZFYKPVSN-UHFFFAOYSA-N
XLogP1.30
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.30
H-Bond Donors ≤ 53
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

4-[[1-(diethylamino)propan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77032034
N-[(4-cyclopropylphenyl)methyl]-1-ethoxypropan-2-amine
CID 79979236
2-(1-ethoxypropan-2-ylamino)-N'-hydroxyethanimidamide
CID 77032312
N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide
CID 77030088
N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
CID 81408328
N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 77029668
N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide
CID 77025588
N'-hydroxy-4-(2-methylpentoxymethyl)benzenecarboximidamide
CID 103283917
N'-hydroxy-4-(2-methylpropyl)benzenecarboximidamide
CID 96670524
1-ethoxy-N-(furan-3-ylmethyl)propan-2-amine
CID 63204415
4-[(2-butoxyethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031227
4-[(2R)-butan-2-yl]oxy-N'-hydroxybenzenecarboximidamide
CID 156537629

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77032610) is 4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is CCOCC(C)NCc1ccc(C(N)=NO)cc1.
What is the InChIKey of 4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is ZKJLFWZFYKPVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-18-9-10(2)15-8-11-4-6-12(7-5-11)13(14)16-17/h4-7,10,15,17H,3,8-9H2,1-2H3,(H2,14,16).
What are the key properties of 4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 251.33 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77032610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).