6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile

C16H18N4O — CID 100685733

IUPAC6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile
SMILESCN(CCCOCc1ccccc1)c1ccc(C#N)nn1
InChIInChI=1S/C16H18N4O/c1-20(16-9-8-15(12-17)18-19-16)10-5-11-21-13-14-6-3-2-4-7-14/h2-4,6-9H,5,10-11,13H2,1H3
InChIKeyLAGFNNOHGBNJQV-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.39
Rot. Bonds7

About 6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile

6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile (PubChem CID 100685733) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile
PubChem CID100685733
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile
SMILESCN(CCCOCc1ccccc1)c1ccc(C#N)nn1
InChIInChI=1S/C16H18N4O/c1-20(16-9-8-15(12-17)18-19-16)10-5-11-21-13-14-6-3-2-4-7-14/h2-4,6-9H,5,10-11,13H2,1H3
InChIKeyLAGFNNOHGBNJQV-UHFFFAOYSA-N
XLogP2.39
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile?
The IUPAC name of 6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile (CID 100685733) is 6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile is CN(CCCOCc1ccccc1)c1ccc(C#N)nn1.
What is the InChIKey of 6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile?
The InChIKey is LAGFNNOHGBNJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-20(16-9-8-15(12-17)18-19-16)10-5-11-21-13-14-6-3-2-4-7-14/h2-4,6-9H,5,10-11,13H2,1H3.
What are the key properties of 6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile?
6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(3-phenylmethoxypropyl)amino]pyridazine-3-carbonitrile is sourced from PubChem (CID 100685733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).