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

C14H17ClN2 — CID 113417453

IUPAC3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
SMILESCC(C)C1CCN(c2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C14H17ClN2/c1-10(2)12-5-6-17(9-12)14-4-3-11(8-16)7-13(14)15/h3-4,7,10,12H,5-6,9H2,1-2H3
InChIKeyOZYBKLUZOMERLB-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.69
Rot. Bonds2

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

3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 113417453) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
PubChem CID113417453
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
SMILESCC(C)C1CCN(c2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C14H17ClN2/c1-10(2)12-5-6-17(9-12)14-4-3-11(8-16)7-13(14)15/h3-4,7,10,12H,5-6,9H2,1-2H3
InChIKeyOZYBKLUZOMERLB-UHFFFAOYSA-N
XLogP3.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 112698409
3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 63092952
3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678499
4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile
CID 115315958
3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 58394684
3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 113417496
3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile
CID 63088038
6-(3-propan-2-ylpyrrolidin-1-yl)pyridine-3-carbonitrile
CID 112698394
3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 102817261
3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
CID 171997168
2-amino-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 113416829
3-chloro-4-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996157

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile (CID 113417453) is 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile is CC(C)C1CCN(c2ccc(C#N)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile?
The InChIKey is OZYBKLUZOMERLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-10(2)12-5-6-17(9-12)14-4-3-11(8-16)7-13(14)15/h3-4,7,10,12H,5-6,9H2,1-2H3.
What are the key properties of 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile?
3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile has a molecular weight of 248.76 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 113417453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).