2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile

C16H19N3 — CID 63884068

IUPAC2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile
SMILESCC(C)CC(C)Nc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C16H19N3/c1-11(2)8-12(3)18-16-9-13(10-17)14-6-4-5-7-15(14)19-16/h4-7,9,11-12H,8H2,1-3H3,(H,18,19)
InChIKeyXUNGWBPPIARHQR-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.95
Rot. Bonds4

About 2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile

2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile (PubChem CID 63884068) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile
PubChem CID63884068
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile
SMILESCC(C)CC(C)Nc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C16H19N3/c1-11(2)8-12(3)18-16-9-13(10-17)14-6-4-5-7-15(14)19-16/h4-7,9,11-12H,8H2,1-3H3,(H,18,19)
InChIKeyXUNGWBPPIARHQR-UHFFFAOYSA-N
XLogP3.95
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile?
The IUPAC name of 2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile (CID 63884068) is 2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile.
What is the SMILES notation for 2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile?
The canonical SMILES for 2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile is CC(C)CC(C)Nc1cc(C#N)c2ccccc2n1.
What is the InChIKey of 2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile?
The InChIKey is XUNGWBPPIARHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-11(2)8-12(3)18-16-9-13(10-17)14-6-4-5-7-15(14)19-16/h4-7,9,11-12H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile?
2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile has a molecular weight of 253.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentan-2-ylamino)quinoline-4-carbonitrile is sourced from PubChem (CID 63884068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).