4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile

C14H18N2 — CID 112698409

IUPAC4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
SMILESCC(C)C1CCN(c2ccc(C#N)cc2)C1
InChIInChI=1S/C14H18N2/c1-11(2)13-7-8-16(10-13)14-5-3-12(9-15)4-6-14/h3-6,11,13H,7-8,10H2,1-2H3
InChIKeyZFATUQPDBPIDOG-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.04
Rot. Bonds2

About 4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile

4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 112698409) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
PubChem CID112698409
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
SMILESCC(C)C1CCN(c2ccc(C#N)cc2)C1
InChIInChI=1S/C14H18N2/c1-11(2)13-7-8-16(10-13)14-5-3-12(9-15)4-6-14/h3-6,11,13H,7-8,10H2,1-2H3
InChIKeyZFATUQPDBPIDOG-UHFFFAOYSA-N
XLogP3.04
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 113417453
6-(3-propan-2-ylpyrrolidin-1-yl)pyridine-3-carbonitrile
CID 112698394
3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 102817261
2-amino-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 113416829
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
6-(4-propan-2-ylpiperidin-1-yl)pyridine-3-carbonitrile
CID 58431342
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 146514101
4-[3-[(Z)-2,4-dimethylpent-2-enoxy]pyrrolidin-1-yl]benzonitrile;ethane
CID 164566565
4-(3-fluoropiperidin-1-yl)benzonitrile
CID 105456209
4-(3-cyclopropylazetidin-1-yl)benzonitrile
CID 90001838
4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile
CID 124520491
4-[(3R)-3-aminopiperidin-1-yl]benzonitrile;hydrochloride
CID 166607137

Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile (CID 112698409) is 4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile is CC(C)C1CCN(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile?
The InChIKey is ZFATUQPDBPIDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-11(2)13-7-8-16(10-13)14-5-3-12(9-15)4-6-14/h3-6,11,13H,7-8,10H2,1-2H3.
What are the key properties of 4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile?
4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile has a molecular weight of 214.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 112698409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).