2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile

C18H21N3 — CID 79361457

IUPAC2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile
SMILESCC1(C)C(CNc2cc(C#N)c3ccccc3n2)C1(C)C
InChIInChI=1S/C18H21N3/c1-17(2)15(18(17,3)4)11-20-16-9-12(10-19)13-7-5-6-8-14(13)21-16/h5-9,15H,11H2,1-4H3,(H,20,21)
InChIKeyBKDDKHCVVOQSOK-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.20
Rot. Bonds3

About 2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile

2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile (PubChem CID 79361457) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile
PubChem CID79361457
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile
SMILESCC1(C)C(CNc2cc(C#N)c3ccccc3n2)C1(C)C
InChIInChI=1S/C18H21N3/c1-17(2)15(18(17,3)4)11-20-16-9-12(10-19)13-7-5-6-8-14(13)21-16/h5-9,15H,11H2,1-4H3,(H,20,21)
InChIKeyBKDDKHCVVOQSOK-UHFFFAOYSA-N
XLogP4.20
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
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-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile?
The IUPAC name of 2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile (CID 79361457) is 2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile.
What is the SMILES notation for 2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile?
The canonical SMILES for 2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile is CC1(C)C(CNc2cc(C#N)c3ccccc3n2)C1(C)C.
What is the InChIKey of 2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile?
The InChIKey is BKDDKHCVVOQSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-17(2)15(18(17,3)4)11-20-16-9-12(10-19)13-7-5-6-8-14(13)21-16/h5-9,15H,11H2,1-4H3,(H,20,21).
What are the key properties of 2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile?
2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile has a molecular weight of 279.39 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-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile is sourced from PubChem (CID 79361457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).