3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile

C15H16N4 — CID 116971919

IUPAC3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile
SMILESCc1ccc(C)c(-c2ccc(NCCC#N)nn2)c1
InChIInChI=1S/C15H16N4/c1-11-4-5-12(2)13(10-11)14-6-7-15(19-18-14)17-9-3-8-16/h4-7,10H,3,9H2,1-2H3,(H,17,19)
InChIKeyMDHYMVBLRITHIH-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.09
Rot. Bonds4

About 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile

3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile (PubChem CID 116971919) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile
PubChem CID116971919
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile
SMILESCc1ccc(C)c(-c2ccc(NCCC#N)nn2)c1
InChIInChI=1S/C15H16N4/c1-11-4-5-12(2)13(10-11)14-6-7-15(19-18-14)17-9-3-8-16/h4-7,10H,3,9H2,1-2H3,(H,17,19)
InChIKeyMDHYMVBLRITHIH-UHFFFAOYSA-N
XLogP3.09
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(4-methylphenyl)phthalazin-1-amine
CID 6401678
4-methyl-N-(2-phenylethyl)phthalazin-1-amine
CID 6416438
3-(6-Benzylamino-pyridazin-4-yl)-benzonitrile
CID 9971242
[2-(1-Benzyl-piperidin-4-yl)-ethyl]-(6-phenyl-pyridazin-3-yl)-amine; hydrochloride
CID 10067904
N'-benzyl-N'-methyl-N-(6-phenylpyridazin-3-yl)pentane-1,5-diamine
CID 10713570
N-(2-(1-benzylpiperidin-4-yl)ethyl)-4-methyl-6-phenylpyridazin-3-amine
CID 11058147
N-(2-(1-benzylpiperidin-4-yl)ethyl)-4-isopropyl-6-phenylpyridazin-3-amine
CID 11825837
6-(naphthalen-2-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazin-3-amine
CID 73294187
Pcs1055
CID 10894911
(3-Ethoxy-propyl)-(6-phenyl-pyridazin-3-yl)-amine
CID 648956
4-methyl-N-prop-2-enyl-1-phthalazinamine
CID 6400919
2-[6-(Dimethylamino)-3-pyridazinyl]-2-phenylacetonitrile
CID 6409760

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile?
The IUPAC name of 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile (CID 116971919) is 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile?
The canonical SMILES for 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile is Cc1ccc(C)c(-c2ccc(NCCC#N)nn2)c1.
What is the InChIKey of 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile?
The InChIKey is MDHYMVBLRITHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c1-11-4-5-12(2)13(10-11)14-6-7-15(19-18-14)17-9-3-8-16/h4-7,10H,3,9H2,1-2H3,(H,17,19).
What are the key properties of 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile?
3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile has a molecular weight of 252.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile is sourced from PubChem (CID 116971919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).