3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile

C17H22N4 — CID 80508739

IUPAC3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile
SMILESCC(Nc1nnccc1C#N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N4/c1-11(20-16-15(10-18)2-3-19-21-16)17-7-12-4-13(8-17)6-14(5-12)9-17/h2-3,11-14H,4-9H2,1H3,(H,20,21)
InChIKeyLBTPKXVZJNKQHF-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.37
Rot. Bonds3

About 3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile

3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile (PubChem CID 80508739) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile
PubChem CID80508739
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile
SMILESCC(Nc1nnccc1C#N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N4/c1-11(20-16-15(10-18)2-3-19-21-16)17-7-12-4-13(8-17)6-14(5-12)9-17/h2-3,11-14H,4-9H2,1H3,(H,20,21)
InChIKeyLBTPKXVZJNKQHF-UHFFFAOYSA-N
XLogP3.37
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile?
The IUPAC name of 3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile (CID 80508739) is 3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile is CC(Nc1nnccc1C#N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile?
The InChIKey is LBTPKXVZJNKQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-11(20-16-15(10-18)2-3-19-21-16)17-7-12-4-13(8-17)6-14(5-12)9-17/h2-3,11-14H,4-9H2,1H3,(H,20,21).
What are the key properties of 3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile?
3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile has a molecular weight of 282.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-adamantyl)ethylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 80508739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).