5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile

C15H19ClN2O2 — CID 133331890

IUPAC5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile
SMILESCOCCOCC1CCN(c2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C15H19ClN2O2/c1-19-6-7-20-11-12-4-5-18(10-12)15-3-2-14(16)8-13(15)9-17/h2-3,8,12H,4-7,10-11H2,1H3
InChIKeyKBSGMWCKFFWLEJ-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.70
Rot. Bonds6

About 5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile

5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 133331890) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID133331890
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile
SMILESCOCCOCC1CCN(c2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C15H19ClN2O2/c1-19-6-7-20-11-12-4-5-18(10-12)15-3-2-14(16)8-13(15)9-17/h2-3,8,12H,4-7,10-11H2,1H3
InChIKeyKBSGMWCKFFWLEJ-UHFFFAOYSA-N
XLogP2.70
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 55078571
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile
CID 133304344
5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
CID 63510514
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333
5-chloro-2-[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183701
5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183702
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747660
5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile
CID 103533385
5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile
CID 133447868
5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile
CID 63620950
N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 113402290

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile (CID 133331890) is 5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile is COCCOCC1CCN(c2ccc(Cl)cc2C#N)C1.
What is the InChIKey of 5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is KBSGMWCKFFWLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-19-6-7-20-11-12-4-5-18(10-12)15-3-2-14(16)8-13(15)9-17/h2-3,8,12H,4-7,10-11H2,1H3.
What are the key properties of 5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile?
5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 294.78 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 133331890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).