3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile

C17H25N3O — CID 63207415

IUPAC3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile
SMILESCN(CCCOc1cccc(C#N)c1)CCN1CCCC1
InChIInChI=1S/C17H25N3O/c1-19(11-12-20-9-2-3-10-20)8-5-13-21-17-7-4-6-16(14-17)15-18/h4,6-7,14H,2-3,5,8-13H2,1H3
InChIKeyHLULYGGRHJSZQD-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.35
Rot. Bonds8

About 3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile

3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile (PubChem CID 63207415) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile
PubChem CID63207415
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile
SMILESCN(CCCOc1cccc(C#N)c1)CCN1CCCC1
InChIInChI=1S/C17H25N3O/c1-19(11-12-20-9-2-3-10-20)8-5-13-21-17-7-4-6-16(14-17)15-18/h4,6-7,14H,2-3,5,8-13H2,1H3
InChIKeyHLULYGGRHJSZQD-UHFFFAOYSA-N
XLogP2.35
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.35
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-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile
CID 43288713
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile
CID 63015009
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[2-(8-azaspiro[4.5]decan-8-yl)ethoxy]benzonitrile
CID 63160927
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile
CID 112824313
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
3-[2-[cyclopropyl(methyl)amino]ethoxy]benzonitrile
CID 43288952
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile?
The IUPAC name of 3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile (CID 63207415) is 3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile.
What is the SMILES notation for 3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile?
The canonical SMILES for 3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile is CN(CCCOc1cccc(C#N)c1)CCN1CCCC1.
What is the InChIKey of 3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile?
The InChIKey is HLULYGGRHJSZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-19(11-12-20-9-2-3-10-20)8-5-13-21-17-7-4-6-16(14-17)15-18/h4,6-7,14H,2-3,5,8-13H2,1H3.
What are the key properties of 3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile?
3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile is sourced from PubChem (CID 63207415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).