3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline

C13H13Cl2N3O — CID 141408710

IUPAC3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline
SMILESCC(C)c1cnnc(Oc2c(Cl)cc(N)cc2Cl)c1
InChIInChI=1S/C13H13Cl2N3O/c1-7(2)8-3-12(18-17-6-8)19-13-10(14)4-9(16)5-11(13)15/h3-7H,16H2,1-2H3
InChIKeyQPFBGYVIZAGATB-UHFFFAOYSA-N
MW298.17 g/mol
LogP4.28
Rot. Bonds3

About 3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline

3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline (PubChem CID 141408710) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline.

Molecular Properties

Compound Name3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline
PubChem CID141408710
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline
SMILESCC(C)c1cnnc(Oc2c(Cl)cc(N)cc2Cl)c1
InChIInChI=1S/C13H13Cl2N3O/c1-7(2)8-3-12(18-17-6-8)19-13-10(14)4-9(16)5-11(13)15/h3-7H,16H2,1-2H3
InChIKeyQPFBGYVIZAGATB-UHFFFAOYSA-N
XLogP4.28
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline?
The IUPAC name of 3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline (CID 141408710) is 3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline.
What is the SMILES notation for 3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline?
The canonical SMILES for 3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline is CC(C)c1cnnc(Oc2c(Cl)cc(N)cc2Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline?
The InChIKey is QPFBGYVIZAGATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-7(2)8-3-12(18-17-6-8)19-13-10(14)4-9(16)5-11(13)15/h3-7H,16H2,1-2H3.
What are the key properties of 3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline?
3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline has a molecular weight of 298.17 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(5-propan-2-ylpyridazin-3-yl)oxyaniline is sourced from PubChem (CID 141408710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).