3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine

C21H27FN2O — CID 13136658

IUPAC3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCO/N=C(\CCCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H27FN2O/c1-24(2)16-7-17-25-23-21(19-12-14-20(22)15-13-19)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-15H,6-7,10-11,16-17H2,1-2H3/b23-21+
InChIKeyFNHILUGIXADGSW-XTQSDGFTSA-N
MW342.46 g/mol
LogP4.52
Rot. Bonds10

About 3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine

3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine (PubChem CID 13136658) has the molecular formula C21H27FN2O and a molecular weight of 342.46 g/mol. Its IUPAC name is 3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine
PubChem CID13136658
Molecular FormulaC21H27FN2O
Molecular Weight342.46 g/mol
Exact Mass342.21
IUPAC Name3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCO/N=C(\CCCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H27FN2O/c1-24(2)16-7-17-25-23-21(19-12-14-20(22)15-13-19)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-15H,6-7,10-11,16-17H2,1-2H3/b23-21+
InChIKeyFNHILUGIXADGSW-XTQSDGFTSA-N
XLogP4.52
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine (CID 13136658) is 3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine is CN(C)CCCO/N=C(\CCCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine?
The InChIKey is FNHILUGIXADGSW-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H27FN2O/c1-24(2)16-7-17-25-23-21(19-12-14-20(22)15-13-19)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-15H,6-7,10-11,16-17H2,1-2H3/b23-21+.
What are the key properties of 3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine?
3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 342.46 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[1-(4-fluorophenyl)-4-phenylbutylidene]amino]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 13136658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).