3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile

C18H18N2 — CID 107106787

IUPAC3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile
SMILESCc1cccc(C#N)c1N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H18N2/c1-14-6-5-9-16(12-19)18(14)20-11-10-17(13-20)15-7-3-2-4-8-15/h2-9,17H,10-11,13H2,1H3
InChIKeyUNJYWHMNORAMCV-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.86
Rot. Bonds2

About 3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile

3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile (PubChem CID 107106787) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile
PubChem CID107106787
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile
SMILESCc1cccc(C#N)c1N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H18N2/c1-14-6-5-9-16(12-19)18(14)20-11-10-17(13-20)15-7-3-2-4-8-15/h2-9,17H,10-11,13H2,1H3
InChIKeyUNJYWHMNORAMCV-UHFFFAOYSA-N
XLogP3.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile
CID 81282496
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
2-(2-ethylmorpholin-4-yl)-3-methylbenzonitrile
CID 107106497
3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile
CID 130202522
3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile
CID 107111425
2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile
CID 107111828
2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile
CID 107106438
3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107106996
3-(3-phenylpyrrolidin-1-yl)pyridazine-4-carbonitrile
CID 80509809
2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile
CID 107106901
3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid
CID 107106077
2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 107106229

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile (CID 107106787) is 3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile is Cc1cccc(C#N)c1N1CCC(c2ccccc2)C1.
What is the InChIKey of 3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile?
The InChIKey is UNJYWHMNORAMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2/c1-14-6-5-9-16(12-19)18(14)20-11-10-17(13-20)15-7-3-2-4-8-15/h2-9,17H,10-11,13H2,1H3.
What are the key properties of 3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile?
3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile has a molecular weight of 262.36 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 107106787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).