4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile

C16H20N4 — CID 102609039

IUPAC4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile
SMILESCC(C)C(C)(C)CNc1c(C#N)nnc2ccccc12
InChIInChI=1S/C16H20N4/c1-11(2)16(3,4)10-18-15-12-7-5-6-8-13(12)19-20-14(15)9-17/h5-8,11H,10H2,1-4H3,(H,18,19)
InChIKeyQRFXBYVMEITBIR-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.60
Rot. Bonds4

About 4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile

4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile (PubChem CID 102609039) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile
PubChem CID102609039
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile
SMILESCC(C)C(C)(C)CNc1c(C#N)nnc2ccccc12
InChIInChI=1S/C16H20N4/c1-11(2)16(3,4)10-18-15-12-7-5-6-8-13(12)19-20-14(15)9-17/h5-8,11H,10H2,1-4H3,(H,18,19)
InChIKeyQRFXBYVMEITBIR-UHFFFAOYSA-N
XLogP3.60
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile
CID 64982839
4-(5-methylhexylamino)cinnoline-3-carbonitrile
CID 79002738
4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile
CID 64897700
4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]cinnoline-3-carbonitrile
CID 79359952
4-(pent-4-en-2-ylamino)cinnoline-3-carbonitrile
CID 113466643
4-(2-ethoxyethylamino)cinnoline-3-carbonitrile
CID 64900269
4-(5,5,5-trifluoropentylamino)cinnoline-3-carbonitrile
CID 115486555
4-(heptan-2-ylamino)cinnoline-3-carbonitrile
CID 64897480
4-[(1-propylcyclopropyl)methylamino]cinnoline-3-carbonitrile
CID 103761703
4-(1,2,4-oxadiazol-3-ylmethylamino)cinnoline-3-carbonitrile
CID 106403462
4-[(2-amino-2-cyclopropylethyl)amino]cinnoline-3-carbonitrile
CID 115301445
4-[(3-hydroxy-4-methoxybutyl)amino]cinnoline-3-carbonitrile
CID 103875760

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile?
The IUPAC name of 4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile (CID 102609039) is 4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile.
What is the SMILES notation for 4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile?
The canonical SMILES for 4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile is CC(C)C(C)(C)CNc1c(C#N)nnc2ccccc12.
What is the InChIKey of 4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile?
The InChIKey is QRFXBYVMEITBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-11(2)16(3,4)10-18-15-12-7-5-6-8-13(12)19-20-14(15)9-17/h5-8,11H,10H2,1-4H3,(H,18,19).
What are the key properties of 4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile?
4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile is sourced from PubChem (CID 102609039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).