3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline

C15H22FN3O2 — CID 174200339

IUPAC3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline
SMILESCC[C@]1(N(N)/C=C/c2cccc(N)c2OC)COC[C@@H]1F
InChIInChI=1S/C15H22FN3O2/c1-3-15(10-21-9-13(15)16)19(18)8-7-11-5-4-6-12(17)14(11)20-2/h4-8,13H,3,9-10,17-18H2,1-2H3/b8-7+/t13-,15-/m0/s1
InChIKeyOQCLVULEXAPHDT-IZYAJXRASA-N
MW295.36 g/mol
LogP1.94
Rot. Bonds5

About 3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline

3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline (PubChem CID 174200339) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline.

Molecular Properties

Compound Name3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline
PubChem CID174200339
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline
SMILESCC[C@]1(N(N)/C=C/c2cccc(N)c2OC)COC[C@@H]1F
InChIInChI=1S/C15H22FN3O2/c1-3-15(10-21-9-13(15)16)19(18)8-7-11-5-4-6-12(17)14(11)20-2/h4-8,13H,3,9-10,17-18H2,1-2H3/b8-7+/t13-,15-/m0/s1
InChIKeyOQCLVULEXAPHDT-IZYAJXRASA-N
XLogP1.94
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline?
The IUPAC name of 3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline (CID 174200339) is 3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline.
What is the SMILES notation for 3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline?
The canonical SMILES for 3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline is CC[C@]1(N(N)/C=C/c2cccc(N)c2OC)COC[C@@H]1F.
What is the InChIKey of 3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline?
The InChIKey is OQCLVULEXAPHDT-IZYAJXRASA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-3-15(10-21-9-13(15)16)19(18)8-7-11-5-4-6-12(17)14(11)20-2/h4-8,13H,3,9-10,17-18H2,1-2H3/b8-7+/t13-,15-/m0/s1.
What are the key properties of 3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline?
3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline has a molecular weight of 295.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[amino-[(3S,4R)-3-ethyl-4-fluorooxolan-3-yl]amino]ethenyl]-2-methoxyaniline is sourced from PubChem (CID 174200339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).