4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile

C16H22N2O — CID 106788307

IUPAC4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCCC1CCC(C)N1Cc1ccc(C#N)c(OC)c1
InChIInChI=1S/C16H22N2O/c1-4-15-8-5-12(2)18(15)11-13-6-7-14(10-17)16(9-13)19-3/h6-7,9,12,15H,4-5,8,11H2,1-3H3
InChIKeyCWTUJRLJZOMLCY-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.33
Rot. Bonds4

About 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile

4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile (PubChem CID 106788307) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
PubChem CID106788307
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCCC1CCC(C)N1Cc1ccc(C#N)c(OC)c1
InChIInChI=1S/C16H22N2O/c1-4-15-8-5-12(2)18(15)11-13-6-7-14(10-17)16(9-13)19-3/h6-7,9,12,15H,4-5,8,11H2,1-3H3
InChIKeyCWTUJRLJZOMLCY-UHFFFAOYSA-N
XLogP3.33
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxyaniline
CID 83227764
5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid
CID 83221179
4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 106788235
4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106792785
5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 83227573
4-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792832
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788296
2-methoxy-4-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzonitrile
CID 106787973
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788214
2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 106789234
1-[(4-bromophenyl)methyl]-2-ethyl-5-methylpyrrolidine
CID 83220677

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile (CID 106788307) is 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile is CCC1CCC(C)N1Cc1ccc(C#N)c(OC)c1.
What is the InChIKey of 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is CWTUJRLJZOMLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-15-8-5-12(2)18(15)11-13-6-7-14(10-17)16(9-13)19-3/h6-7,9,12,15H,4-5,8,11H2,1-3H3.
What are the key properties of 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile?
4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106788307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).