3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile

C14H18N2O2 — CID 22684728

IUPAC3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
SMILESCOc1cccc(C#N)c1OCCN1CCCC1
InChIInChI=1S/C14H18N2O2/c1-17-13-6-4-5-12(11-15)14(13)18-10-9-16-7-2-3-8-16/h4-6H,2-3,7-10H2,1H3
InChIKeyUFBJEOXQCNRFOP-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.04
Rot. Bonds5

About 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile

3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile (PubChem CID 22684728) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
PubChem CID22684728
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
SMILESCOc1cccc(C#N)c1OCCN1CCCC1
InChIInChI=1S/C14H18N2O2/c1-17-13-6-4-5-12(11-15)14(13)18-10-9-16-7-2-3-8-16/h4-6H,2-3,7-10H2,1H3
InChIKeyUFBJEOXQCNRFOP-UHFFFAOYSA-N
XLogP2.04
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[2-(2-methoxyphenoxy)ethyl]piperidine
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3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
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1-[3-(2-fluoro-6-methoxyphenoxy)propyl]pyrrolidine
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The IUPAC name of 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile (CID 22684728) is 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile.
What is the SMILES notation for 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The canonical SMILES for 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile is COc1cccc(C#N)c1OCCN1CCCC1.
What is the InChIKey of 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The InChIKey is UFBJEOXQCNRFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-17-13-6-4-5-12(11-15)14(13)18-10-9-16-7-2-3-8-16/h4-6H,2-3,7-10H2,1H3.
What are the key properties of 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile is sourced from PubChem (CID 22684728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).