2-(3-ethylanilino)-N'-hydroxybutanimidamide

C12H19N3O — CID 77027287

IUPAC2-(3-ethylanilino)-N'-hydroxybutanimidamide
SMILESCCc1cccc(NC(CC)C(N)=NO)c1
InChIInChI=1S/C12H19N3O/c1-3-9-6-5-7-10(8-9)14-11(4-2)12(13)15-16/h5-8,11,14,16H,3-4H2,1-2H3,(H2,13,15)
InChIKeyWKSCEXCZEAFJDU-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.19
Rot. Bonds5

About 2-(3-ethylanilino)-N'-hydroxybutanimidamide

2-(3-ethylanilino)-N'-hydroxybutanimidamide (PubChem CID 77027287) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(3-ethylanilino)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-(3-ethylanilino)-N'-hydroxybutanimidamide
PubChem CID77027287
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-(3-ethylanilino)-N'-hydroxybutanimidamide
SMILESCCc1cccc(NC(CC)C(N)=NO)c1
InChIInChI=1S/C12H19N3O/c1-3-9-6-5-7-10(8-9)14-11(4-2)12(13)15-16/h5-8,11,14,16H,3-4H2,1-2H3,(H2,13,15)
InChIKeyWKSCEXCZEAFJDU-UHFFFAOYSA-N
XLogP2.19
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.19
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

2-(3-chloroanilino)-N'-hydroxybutanimidamide
CID 77026492
2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide
CID 77028281
1-(3-ethylanilino)ethanol
CID 174601913
2-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
CID 77025318
2-[4-(diethylamino)anilino]-N'-hydroxybutanimidamide
CID 77031381
2-(2-benzylanilino)-N'-hydroxybutanimidamide
CID 77025350
3-ethyl-N-(3-methylbutan-2-yl)aniline
CID 43196057
3-ethyl-N-pentan-2-ylaniline
CID 43102191
5-(3-ethylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063928
N'-hydroxy-2-(2,4,6-tribromoanilino)butanimidamide
CID 77029373
N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide
CID 77027448
2-[3-(methoxymethyl)anilino]butanoic acid
CID 64668978

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylanilino)-N'-hydroxybutanimidamide?
The IUPAC name of 2-(3-ethylanilino)-N'-hydroxybutanimidamide (CID 77027287) is 2-(3-ethylanilino)-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-(3-ethylanilino)-N'-hydroxybutanimidamide?
The canonical SMILES for 2-(3-ethylanilino)-N'-hydroxybutanimidamide is CCc1cccc(NC(CC)C(N)=NO)c1.
What is the InChIKey of 2-(3-ethylanilino)-N'-hydroxybutanimidamide?
The InChIKey is WKSCEXCZEAFJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-9-6-5-7-10(8-9)14-11(4-2)12(13)15-16/h5-8,11,14,16H,3-4H2,1-2H3,(H2,13,15).
What are the key properties of 2-(3-ethylanilino)-N'-hydroxybutanimidamide?
2-(3-ethylanilino)-N'-hydroxybutanimidamide has a molecular weight of 221.30 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylanilino)-N'-hydroxybutanimidamide is sourced from PubChem (CID 77027287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).