6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile

C18H19BrN4O — CID 18693219

IUPAC6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile
SMILESC=C(C)COc1ccc(Br)cc1CN(CC)c1ccc(C#N)nn1
InChIInChI=1S/C18H19BrN4O/c1-4-23(18-8-6-16(10-20)21-22-18)11-14-9-15(19)5-7-17(14)24-12-13(2)3/h5-9H,2,4,11-12H2,1,3H3
InChIKeyJMEQMQUFDMLEFI-UHFFFAOYSA-N
MW387.28 g/mol
LogP4.09
Rot. Bonds7

About 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile

6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile (PubChem CID 18693219) has the molecular formula C18H19BrN4O and a molecular weight of 387.28 g/mol. Its IUPAC name is 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile
PubChem CID18693219
Molecular FormulaC18H19BrN4O
Molecular Weight387.28 g/mol
Exact Mass386.07
IUPAC Name6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile
SMILESC=C(C)COc1ccc(Br)cc1CN(CC)c1ccc(C#N)nn1
InChIInChI=1S/C18H19BrN4O/c1-4-23(18-8-6-16(10-20)21-22-18)11-14-9-15(19)5-7-17(14)24-12-13(2)3/h5-9H,2,4,11-12H2,1,3H3
InChIKeyJMEQMQUFDMLEFI-UHFFFAOYSA-N
XLogP4.09
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile?
The IUPAC name of 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile (CID 18693219) is 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile is C=C(C)COc1ccc(Br)cc1CN(CC)c1ccc(C#N)nn1.
What is the InChIKey of 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile?
The InChIKey is JMEQMQUFDMLEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O/c1-4-23(18-8-6-16(10-20)21-22-18)11-14-9-15(19)5-7-17(14)24-12-13(2)3/h5-9H,2,4,11-12H2,1,3H3.
What are the key properties of 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile?
6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile has a molecular weight of 387.28 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile is sourced from PubChem (CID 18693219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).