3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile

C14H18N2 — CID 76775692

IUPAC3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
SMILESCC1CCN(CCc2cccc(C#N)c2)C1
InChIInChI=1S/C14H18N2/c1-12-5-7-16(11-12)8-6-13-3-2-4-14(9-13)10-15/h2-4,9,12H,5-8,11H2,1H3
InChIKeyPMOQCGXTMFUHLN-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.44
Rot. Bonds3

About 3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile

3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile (PubChem CID 76775692) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
PubChem CID76775692
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
SMILESCC1CCN(CCc2cccc(C#N)c2)C1
InChIInChI=1S/C14H18N2/c1-12-5-7-16(11-12)8-6-13-3-2-4-14(9-13)10-15/h2-4,9,12H,5-8,11H2,1H3
InChIKeyPMOQCGXTMFUHLN-UHFFFAOYSA-N
XLogP2.44
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-chloro-5-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
CID 170957961
4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
CID 170958102
ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile
CID 142930335
3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile
CID 66996980
3-[1-[2-(3-cyanophenyl)ethyl]-3,4-dimethylpiperidin-4-yl]benzamide
CID 11302909
N-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]aniline
CID 71219351
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
3-propylbenzonitrile
CID 18415311
1-[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-2,3-dihydroindole-5-carbonitrile
CID 139805676

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile?
The IUPAC name of 3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile (CID 76775692) is 3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile?
The canonical SMILES for 3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile is CC1CCN(CCc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile?
The InChIKey is PMOQCGXTMFUHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-12-5-7-16(11-12)8-6-13-3-2-4-14(9-13)10-15/h2-4,9,12H,5-8,11H2,1H3.
What are the key properties of 3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile?
3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile has a molecular weight of 214.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 76775692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).