3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile

C17H24N2O — CID 62123740

IUPAC3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile
SMILESCC1CCCN(CCCOc2cccc(C#N)c2)C1C
InChIInChI=1S/C17H24N2O/c1-14-6-4-9-19(15(14)2)10-5-11-20-17-8-3-7-16(12-17)13-18/h3,7-8,12,14-15H,4-6,9-11H2,1-2H3
InChIKeyUBYLORFQEUVFOC-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.45
Rot. Bonds5

About 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile

3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile (PubChem CID 62123740) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile
PubChem CID62123740
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile
SMILESCC1CCCN(CCCOc2cccc(C#N)c2)C1C
InChIInChI=1S/C17H24N2O/c1-14-6-4-9-19(15(14)2)10-5-11-20-17-8-3-7-16(12-17)13-18/h3,7-8,12,14-15H,4-6,9-11H2,1-2H3
InChIKeyUBYLORFQEUVFOC-UHFFFAOYSA-N
XLogP3.45
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile
CID 62123204
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63067439
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 62123024
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
2-[(2R)-1-[3-(3-cyanophenoxy)propyl]piperidin-2-yl]acetamide
CID 97228605
3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile
CID 43544583
3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 86953423
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 107072339
3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile
CID 61356563

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile?
The IUPAC name of 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile (CID 62123740) is 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile is CC1CCCN(CCCOc2cccc(C#N)c2)C1C.
What is the InChIKey of 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile?
The InChIKey is UBYLORFQEUVFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-14-6-4-9-19(15(14)2)10-5-11-20-17-8-3-7-16(12-17)13-18/h3,7-8,12,14-15H,4-6,9-11H2,1-2H3.
What are the key properties of 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile?
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 62123740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).