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

C17H21N3 — CID 83142408

IUPAC2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile
SMILESCC(CNc1cc(C#N)c2ccccc2n1)C(C)(C)C
InChIInChI=1S/C17H21N3/c1-12(17(2,3)4)11-19-16-9-13(10-18)14-7-5-6-8-15(14)20-16/h5-9,12H,11H2,1-4H3,(H,19,20)
InChIKeyMWTUBBQJZIXDSC-UHFFFAOYSA-N
MW267.38 g/mol
LogP4.20
Rot. Bonds3

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

2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile (PubChem CID 83142408) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile
PubChem CID83142408
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile
SMILESCC(CNc1cc(C#N)c2ccccc2n1)C(C)(C)C
InChIInChI=1S/C17H21N3/c1-12(17(2,3)4)11-19-16-9-13(10-18)14-7-5-6-8-15(14)20-16/h5-9,12H,11H2,1-4H3,(H,19,20)
InChIKeyMWTUBBQJZIXDSC-UHFFFAOYSA-N
XLogP4.20
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile?
The IUPAC name of 2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile (CID 83142408) is 2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile.
What is the SMILES notation for 2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile?
The canonical SMILES for 2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile is CC(CNc1cc(C#N)c2ccccc2n1)C(C)(C)C.
What is the InChIKey of 2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile?
The InChIKey is MWTUBBQJZIXDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-12(17(2,3)4)11-19-16-9-13(10-18)14-7-5-6-8-15(14)20-16/h5-9,12H,11H2,1-4H3,(H,19,20).
What are the key properties of 2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile?
2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile has a molecular weight of 267.38 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile is sourced from PubChem (CID 83142408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).