2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile

C18H21N3 — CID 63885038

IUPAC2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile
SMILESCC1CCCC(Nc2cc(C#N)c3ccccc3n2)C1C
InChIInChI=1S/C18H21N3/c1-12-6-5-9-16(13(12)2)20-18-10-14(11-19)15-7-3-4-8-17(15)21-18/h3-4,7-8,10,12-13,16H,5-6,9H2,1-2H3,(H,20,21)
InChIKeyKNEFTJMDVXIKES-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.34
Rot. Bonds2

About 2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile

2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile (PubChem CID 63885038) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile
PubChem CID63885038
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile
SMILESCC1CCCC(Nc2cc(C#N)c3ccccc3n2)C1C
InChIInChI=1S/C18H21N3/c1-12-6-5-9-16(13(12)2)20-18-10-14(11-19)15-7-3-4-8-17(15)21-18/h3-4,7-8,10,12-13,16H,5-6,9H2,1-2H3,(H,20,21)
InChIKeyKNEFTJMDVXIKES-UHFFFAOYSA-N
XLogP4.34
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile?
The IUPAC name of 2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile (CID 63885038) is 2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile.
What is the SMILES notation for 2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile?
The canonical SMILES for 2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile is CC1CCCC(Nc2cc(C#N)c3ccccc3n2)C1C.
What is the InChIKey of 2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile?
The InChIKey is KNEFTJMDVXIKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-12-6-5-9-16(13(12)2)20-18-10-14(11-19)15-7-3-4-8-17(15)21-18/h3-4,7-8,10,12-13,16H,5-6,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile?
2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile has a molecular weight of 279.39 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylcyclohexyl)amino]quinoline-4-carbonitrile is sourced from PubChem (CID 63885038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).