6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine

C21H28FN3O — CID 157169272

IUPAC6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine
SMILESC=C(C)COc1ccc(F)cc1CN(CC)c1ccc(CCCC)nn1
InChIInChI=1S/C21H28FN3O/c1-5-7-8-19-10-12-21(24-23-19)25(6-2)14-17-13-18(22)9-11-20(17)26-15-16(3)4/h9-13H,3,5-8,14-15H2,1-2,4H3
InChIKeyANGOWDOZGVXVPL-UHFFFAOYSA-N
MW357.47 g/mol
LogP4.94
Rot. Bonds10

About 6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine

6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine (PubChem CID 157169272) has the molecular formula C21H28FN3O and a molecular weight of 357.47 g/mol. Its IUPAC name is 6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine.

Molecular Properties

Compound Name6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine
PubChem CID157169272
Molecular FormulaC21H28FN3O
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine
SMILESC=C(C)COc1ccc(F)cc1CN(CC)c1ccc(CCCC)nn1
InChIInChI=1S/C21H28FN3O/c1-5-7-8-19-10-12-21(24-23-19)25(6-2)14-17-13-18(22)9-11-20(17)26-15-16(3)4/h9-13H,3,5-8,14-15H2,1-2,4H3
InChIKeyANGOWDOZGVXVPL-UHFFFAOYSA-N
XLogP4.94
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine?
The IUPAC name of 6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine (CID 157169272) is 6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine.
What is the SMILES notation for 6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine?
The canonical SMILES for 6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine is C=C(C)COc1ccc(F)cc1CN(CC)c1ccc(CCCC)nn1.
What is the InChIKey of 6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine?
The InChIKey is ANGOWDOZGVXVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O/c1-5-7-8-19-10-12-21(24-23-19)25(6-2)14-17-13-18(22)9-11-20(17)26-15-16(3)4/h9-13H,3,5-8,14-15H2,1-2,4H3.
What are the key properties of 6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine?
6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine has a molecular weight of 357.47 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-N-ethyl-N-[[5-fluoro-2-(2-methylprop-2-enoxy)phenyl]methyl]pyridazin-3-amine is sourced from PubChem (CID 157169272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).