2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile

C14H18N2 — CID 107107056

IUPAC2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N1CCC(C)(C)C1
InChIInChI=1S/C14H18N2/c1-11-5-4-6-12(9-15)13(11)16-8-7-14(2,3)10-16/h4-6H,7-8,10H2,1-3H3
InChIKeyXPCFYJIQFJMADO-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.10
Rot. Bonds1

About 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile

2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile (PubChem CID 107107056) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile
PubChem CID107107056
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N1CCC(C)(C)C1
InChIInChI=1S/C14H18N2/c1-11-5-4-6-12(9-15)13(11)16-8-7-14(2,3)10-16/h4-6H,7-8,10H2,1-3H3
InChIKeyXPCFYJIQFJMADO-UHFFFAOYSA-N
XLogP3.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 104716925
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide
CID 107108425
2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 107106228
2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 107106229
3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile
CID 107111425
2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile
CID 107111828
2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile
CID 107106901
3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 102816849
2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile
CID 107106438
2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107106197
3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile
CID 107106787

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile?
The IUPAC name of 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile (CID 107107056) is 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile.
What is the SMILES notation for 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile?
The canonical SMILES for 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile is Cc1cccc(C#N)c1N1CCC(C)(C)C1.
What is the InChIKey of 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile?
The InChIKey is XPCFYJIQFJMADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-11-5-4-6-12(9-15)13(11)16-8-7-14(2,3)10-16/h4-6H,7-8,10H2,1-3H3.
What are the key properties of 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile?
2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile has a molecular weight of 214.31 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile is sourced from PubChem (CID 107107056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).