3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide

C12H18FN3O — CID 77025678

IUPAC3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CNCCc1ccc(F)cc1)C(N)=NO
InChIInChI=1S/C12H18FN3O/c1-9(12(14)16-17)8-15-7-6-10-2-4-11(13)5-3-10/h2-5,9,15,17H,6-8H2,1H3,(H2,14,16)
InChIKeyQDPKTYAEBKUDAW-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.34
Rot. Bonds6

About 3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide

3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 77025678) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID77025678
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CNCCc1ccc(F)cc1)C(N)=NO
InChIInChI=1S/C12H18FN3O/c1-9(12(14)16-17)8-15-7-6-10-2-4-11(13)5-3-10/h2-5,9,15,17H,6-8H2,1H3,(H2,14,16)
InChIKeyQDPKTYAEBKUDAW-UHFFFAOYSA-N
XLogP1.34
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide (CID 77025678) is 3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide is CC(CNCCc1ccc(F)cc1)C(N)=NO.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is QDPKTYAEBKUDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-9(12(14)16-17)8-15-7-6-10-2-4-11(13)5-3-10/h2-5,9,15,17H,6-8H2,1H3,(H2,14,16).
What are the key properties of 3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide?
3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 239.29 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 77025678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).