3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile

C16H23N3O — CID 63164400

IUPAC3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
SMILESCN(C)C1CCN(CCCOc2cccc(C#N)c2)C1
InChIInChI=1S/C16H23N3O/c1-18(2)15-7-9-19(13-15)8-4-10-20-16-6-3-5-14(11-16)12-17/h3,5-6,11,15H,4,7-10,13H2,1-2H3
InChIKeyHTCXBEMOTQURMG-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.96
Rot. Bonds6

About 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile

3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile (PubChem CID 63164400) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
PubChem CID63164400
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
SMILESCN(C)C1CCN(CCCOc2cccc(C#N)c2)C1
InChIInChI=1S/C16H23N3O/c1-18(2)15-7-9-19(13-15)8-4-10-20-16-6-3-5-14(11-16)12-17/h3,5-6,11,15H,4,7-10,13H2,1-2H3
InChIKeyHTCXBEMOTQURMG-UHFFFAOYSA-N
XLogP1.96
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.96
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

3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile
CID 43288713
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391522
3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile
CID 79084884
4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile
CID 21358885
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-[2-[cyclopropyl(methyl)amino]ethoxy]benzonitrile
CID 43288952
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile
CID 63207415
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile
CID 112824313
3-[2-(2-methylmorpholin-4-yl)ethoxy]benzonitrile
CID 43288608

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile (CID 63164400) is 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile is CN(C)C1CCN(CCCOc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile?
The InChIKey is HTCXBEMOTQURMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-18(2)15-7-9-19(13-15)8-4-10-20-16-6-3-5-14(11-16)12-17/h3,5-6,11,15H,4,7-10,13H2,1-2H3.
What are the key properties of 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile?
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 63164400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).