4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile

C13H16N2 — CID 115644097

IUPAC4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile
SMILESCC1CC(C)N(c2ccc(C#N)cc2)C1
InChIInChI=1S/C13H16N2/c1-10-7-11(2)15(9-10)13-5-3-12(8-14)4-6-13/h3-6,10-11H,7,9H2,1-2H3
InChIKeyZPJNXGCOVZMBHJ-UHFFFAOYSA-N
MW200.29 g/mol
LogP2.79
Rot. Bonds1

About 4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile

4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile (PubChem CID 115644097) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile
PubChem CID115644097
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile
SMILESCC1CC(C)N(c2ccc(C#N)cc2)C1
InChIInChI=1S/C13H16N2/c1-10-7-11(2)15(9-10)13-5-3-12(8-14)4-6-13/h3-6,10-11H,7,9H2,1-2H3
InChIKeyZPJNXGCOVZMBHJ-UHFFFAOYSA-N
XLogP2.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
CID 102817496
4-(2-methylazetidin-1-yl)benzonitrile
CID 78971394
3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile
CID 104876872
4-[(2S)-2-methylpiperazin-1-yl]benzonitrile
CID 94546154
ethane;4-(6-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)benzonitrile
CID 144513145
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile
CID 142422555
3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 102817556
2-(2,4-dimethylpyrrolidin-1-yl)pyridine-3-carbonitrile
CID 115644105
4-[(2S,5R)-4-(4-cyanophenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-2-methylbenzonitrile
CID 70998776
4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile
CID 117045339
3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile
CID 102819252

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile (CID 115644097) is 4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile is CC1CC(C)N(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile?
The InChIKey is ZPJNXGCOVZMBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-10-7-11(2)15(9-10)13-5-3-12(8-14)4-6-13/h3-6,10-11H,7,9H2,1-2H3.
What are the key properties of 4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile?
4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile has a molecular weight of 200.29 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 115644097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).