4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile

C16H23N3O — CID 171624969

IUPAC4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile
SMILESCCOc1ccc(C#N)cc1CCN1CCC(NC)C1
InChIInChI=1S/C16H23N3O/c1-3-20-16-5-4-13(11-17)10-14(16)6-8-19-9-7-15(12-19)18-2/h4-5,10,15,18H,3,6-9,12H2,1-2H3
InChIKeyJPGPVEWXQKUTOH-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.79
Rot. Bonds6

About 4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile

4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile (PubChem CID 171624969) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile
PubChem CID171624969
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile
SMILESCCOc1ccc(C#N)cc1CCN1CCC(NC)C1
InChIInChI=1S/C16H23N3O/c1-3-20-16-5-4-13(11-17)10-14(16)6-8-19-9-7-15(12-19)18-2/h4-5,10,15,18H,3,6-9,12H2,1-2H3
InChIKeyJPGPVEWXQKUTOH-UHFFFAOYSA-N
XLogP1.79
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-3-propylbenzonitrile
CID 142917142
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 114484948
1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 120834084
N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166384
3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 82888429
1-[2-(4-ethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 147131335
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane
CID 177027714
1-[2-(5-bromo-2-ethoxyphenyl)ethyl]piperazine
CID 82263455
3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile
CID 64749862
4-ethoxy-3-sulfanylbenzonitrile
CID 91874360
4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile
CID 24854967

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile (CID 171624969) is 4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile is CCOc1ccc(C#N)cc1CCN1CCC(NC)C1.
What is the InChIKey of 4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile?
The InChIKey is JPGPVEWXQKUTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-3-20-16-5-4-13(11-17)10-14(16)6-8-19-9-7-15(12-19)18-2/h4-5,10,15,18H,3,6-9,12H2,1-2H3.
What are the key properties of 4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile?
4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 171624969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).