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

C15H20N2O — CID 54882660

IUPAC2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile
SMILESCC1CCCN1CCCOc1ccccc1C#N
InChIInChI=1S/C15H20N2O/c1-13-6-4-9-17(13)10-5-11-18-15-8-3-2-7-14(15)12-16/h2-3,7-8,13H,4-6,9-11H2,1H3
InChIKeyRGXODFRRZAYGMM-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.81
Rot. Bonds5

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

2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile (PubChem CID 54882660) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile
PubChem CID54882660
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile
SMILESCC1CCCN1CCCOc1ccccc1C#N
InChIInChI=1S/C15H20N2O/c1-13-6-4-9-17(13)10-5-11-18-15-8-3-2-7-14(15)12-16/h2-3,7-8,13H,4-6,9-11H2,1H3
InChIKeyRGXODFRRZAYGMM-UHFFFAOYSA-N
XLogP2.81
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile
CID 82752492
2-(2-cyanophenoxy)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 9472760
[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanamine
CID 54882055
2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
CID 27186867
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62988696
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961
2-methyl-1-[6-(2-methylphenoxy)hexyl]piperidine
CID 16616246
2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102957784
2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile
CID 116634750
2-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714068
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 142658800
5-[(2-cyanophenoxy)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]furan-2-carboxamide
CID 55873591

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile?
The IUPAC name of 2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile (CID 54882660) is 2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile is CC1CCCN1CCCOc1ccccc1C#N.
What is the InChIKey of 2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile?
The InChIKey is RGXODFRRZAYGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-13-6-4-9-17(13)10-5-11-18-15-8-3-2-7-14(15)12-16/h2-3,7-8,13H,4-6,9-11H2,1H3.
What are the key properties of 2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile?
2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 54882660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).