3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile

C15H17ClN4 — CID 62142333

IUPAC3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)c1nnc(Cl)c2ccccc12
InChIInChI=1S/C15H17ClN4/c1-11(2)10-20(9-5-8-17)15-13-7-4-3-6-12(13)14(16)18-19-15/h3-4,6-7,11H,5,9-10H2,1-2H3
InChIKeyCBJUEUANHKDZIQ-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.66
Rot. Bonds5

About 3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile

3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile (PubChem CID 62142333) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile
PubChem CID62142333
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)c1nnc(Cl)c2ccccc12
InChIInChI=1S/C15H17ClN4/c1-11(2)10-20(9-5-8-17)15-13-7-4-3-6-12(13)14(16)18-19-15/h3-4,6-7,11H,5,9-10H2,1-2H3
InChIKeyCBJUEUANHKDZIQ-UHFFFAOYSA-N
XLogP3.66
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-methylpropyl(phthalazin-1-yl)amino]propanenitrile
CID 54941310
4-chloro-N-ethyl-N-(2-methylbutyl)phthalazin-1-amine
CID 79470782
3-[2-methylpropyl(pyridazin-3-yl)amino]propanenitrile
CID 55211264
N'-(4-chlorophthalazin-1-yl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995593
3-[(3,5-dichloro-6-hydrazinyl-2-pyridinyl)-(2-methylpropyl)amino]propanenitrile
CID 102761879
4-chloro-N-methyl-N-pentan-2-ylphthalazin-1-amine
CID 62141729
4-chloro-N-ethyl-N-methylphthalazin-1-amine
CID 62141193
3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile
CID 114844199
3-[(5-bromopyrimidin-4-yl)-(2-methylpropyl)amino]propanenitrile
CID 66340300
3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile
CID 114846568
3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661505
3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile
CID 103958768

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile (CID 62142333) is 3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile is CC(C)CN(CCC#N)c1nnc(Cl)c2ccccc12.
What is the InChIKey of 3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile?
The InChIKey is CBJUEUANHKDZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-11(2)10-20(9-5-8-17)15-13-7-4-3-6-12(13)14(16)18-19-15/h3-4,6-7,11H,5,9-10H2,1-2H3.
What are the key properties of 3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile?
3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile has a molecular weight of 288.78 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophthalazin-1-yl)-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 62142333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).