3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide

C13H21N3O — CID 77052068

IUPAC3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide
SMILESCCc1ccccc1CNC(C)CC(N)=NO
InChIInChI=1S/C13H21N3O/c1-3-11-6-4-5-7-12(11)9-15-10(2)8-13(14)16-17/h4-7,10,15,17H,3,8-9H2,1-2H3,(H2,14,16)
InChIKeyBUSGUBZUDJDDTG-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.86
Rot. Bonds6

About 3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide

3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide (PubChem CID 77052068) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide
PubChem CID77052068
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide
SMILESCCc1ccccc1CNC(C)CC(N)=NO
InChIInChI=1S/C13H21N3O/c1-3-11-6-4-5-7-12(11)9-15-10(2)8-13(14)16-17/h4-7,10,15,17H,3,8-9H2,1-2H3,(H2,14,16)
InChIKeyBUSGUBZUDJDDTG-UHFFFAOYSA-N
XLogP1.86
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.86
H-Bond Donors ≤ 53
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-amino-N-[(2-ethylphenyl)methyl]-3-hydroxyiminopropanamide
CID 77052028
N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide
CID 77029037
3-[(2-ethylphenyl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77052059
3-(benzhydrylamino)-N'-hydroxybutanimidamide
CID 77028150
ethyl 2-[(2-ethylphenyl)methylamino]propanoate
CID 62391416
2-[(4-amino-4-hydroxyiminobutan-2-yl)amino]acetamide
CID 77027473
2-[(2-ethylphenyl)methylamino]propane-1,3-diol
CID 65315433
2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031931
3-(2-bromoanilino)-N'-hydroxybutanimidamide
CID 77026721
N-[(2-ethylphenyl)methyl]-2-methylpropanamide
CID 64694185
N'-hydroxy-3-[(2-methylphenyl)sulfonylamino]butanimidamide
CID 77077329
N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide
CID 77031370

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide (CID 77052068) is 3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide is CCc1ccccc1CNC(C)CC(N)=NO.
What is the InChIKey of 3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide?
The InChIKey is BUSGUBZUDJDDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-11-6-4-5-7-12(11)9-15-10(2)8-13(14)16-17/h4-7,10,15,17H,3,8-9H2,1-2H3,(H2,14,16).
What are the key properties of 3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide?
3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide has a molecular weight of 235.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77052068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).