4-(5-methylhexylamino)cinnoline-3-carbonitrile

C16H20N4 — CID 79002738

IUPAC4-(5-methylhexylamino)cinnoline-3-carbonitrile
SMILESCC(C)CCCCNc1c(C#N)nnc2ccccc12
InChIInChI=1S/C16H20N4/c1-12(2)7-5-6-10-18-16-13-8-3-4-9-14(13)19-20-15(16)11-17/h3-4,8-9,12H,5-7,10H2,1-2H3,(H,18,19)
InChIKeySIQVTAZUGZTUOQ-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.74
Rot. Bonds6

About 4-(5-methylhexylamino)cinnoline-3-carbonitrile

4-(5-methylhexylamino)cinnoline-3-carbonitrile (PubChem CID 79002738) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(5-methylhexylamino)cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-(5-methylhexylamino)cinnoline-3-carbonitrile
PubChem CID79002738
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name4-(5-methylhexylamino)cinnoline-3-carbonitrile
SMILESCC(C)CCCCNc1c(C#N)nnc2ccccc12
InChIInChI=1S/C16H20N4/c1-12(2)7-5-6-10-18-16-13-8-3-4-9-14(13)19-20-15(16)11-17/h3-4,8-9,12H,5-7,10H2,1-2H3,(H,18,19)
InChIKeySIQVTAZUGZTUOQ-UHFFFAOYSA-N
XLogP3.74
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.74
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

4-(5,5,5-trifluoropentylamino)cinnoline-3-carbonitrile
CID 115486555
4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile
CID 64897700
4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile
CID 102609039
4-(heptan-2-ylamino)cinnoline-3-carbonitrile
CID 64897480
3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide
CID 64900275
4-[(3-hydroxy-4-methoxybutyl)amino]cinnoline-3-carbonitrile
CID 103875760
4-(2-ethoxyethylamino)cinnoline-3-carbonitrile
CID 64900269
4-(4-methylpentylamino)quinoline-3-carbonitrile
CID 61038828
4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]cinnoline-3-carbonitrile
CID 79359952
4-(2-pyridin-4-ylethylamino)cinnoline-3-carbonitrile
CID 64900702
4-(pent-4-en-2-ylamino)cinnoline-3-carbonitrile
CID 113466643
4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile
CID 64982839

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylhexylamino)cinnoline-3-carbonitrile?
The IUPAC name of 4-(5-methylhexylamino)cinnoline-3-carbonitrile (CID 79002738) is 4-(5-methylhexylamino)cinnoline-3-carbonitrile.
What is the SMILES notation for 4-(5-methylhexylamino)cinnoline-3-carbonitrile?
The canonical SMILES for 4-(5-methylhexylamino)cinnoline-3-carbonitrile is CC(C)CCCCNc1c(C#N)nnc2ccccc12.
What is the InChIKey of 4-(5-methylhexylamino)cinnoline-3-carbonitrile?
The InChIKey is SIQVTAZUGZTUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-12(2)7-5-6-10-18-16-13-8-3-4-9-14(13)19-20-15(16)11-17/h3-4,8-9,12H,5-7,10H2,1-2H3,(H,18,19).
What are the key properties of 4-(5-methylhexylamino)cinnoline-3-carbonitrile?
4-(5-methylhexylamino)cinnoline-3-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylhexylamino)cinnoline-3-carbonitrile is sourced from PubChem (CID 79002738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).