2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile

C18H21N3O2 — CID 133431142

IUPAC2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile
SMILESCOc1ccc(CC(C)CNc2ncccc2C#N)cc1OC
InChIInChI=1S/C18H21N3O2/c1-13(12-21-18-15(11-19)5-4-8-20-18)9-14-6-7-16(22-2)17(10-14)23-3/h4-8,10,13H,9,12H2,1-3H3,(H,20,21)
InChIKeyINFQLLPDSBUYJG-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.26
Rot. Bonds7

About 2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile

2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile (PubChem CID 133431142) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile
PubChem CID133431142
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile
SMILESCOc1ccc(CC(C)CNc2ncccc2C#N)cc1OC
InChIInChI=1S/C18H21N3O2/c1-13(12-21-18-15(11-19)5-4-8-20-18)9-14-6-7-16(22-2)17(10-14)23-3/h4-8,10,13H,9,12H2,1-3H3,(H,20,21)
InChIKeyINFQLLPDSBUYJG-UHFFFAOYSA-N
XLogP3.26
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dimethoxyphenyl)methylamino]pyridazine-4-carbonitrile
CID 80509293
2-[2-(methylamino)propylamino]pyridine-3-carbonitrile
CID 126976361
N-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-methylpyrimidin-2-amine
CID 133431166
3-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 64665230
2-(4,5-dimethoxy-2-methylanilino)pyridine-3-carbonitrile
CID 18194831
N-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]pyrido[2,3-b]pyrazin-6-amine
CID 133431137
2-(2,5-dimethoxyanilino)pyridine-3-carbonitrile
CID 24691895
4-N-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]pyrido[2,3-d]pyrimidine-4,7-diamine
CID 133431146
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea
CID 55808104
2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyridine-3-carbonitrile
CID 103674836
2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-2,3-diamine;hydrochloride
CID 71627680
2-(3-methoxypropylamino)pyridine-3-carbonitrile
CID 17221189

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile (CID 133431142) is 2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile is COc1ccc(CC(C)CNc2ncccc2C#N)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile?
The InChIKey is INFQLLPDSBUYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13(12-21-18-15(11-19)5-4-8-20-18)9-14-6-7-16(22-2)17(10-14)23-3/h4-8,10,13H,9,12H2,1-3H3,(H,20,21).
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile?
2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile has a molecular weight of 311.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 133431142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).