4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile

C22H26N2O — CID 10472082

IUPAC4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile
SMILESC[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H26N2O/c1-17-4-5-18(2)24(17)14-3-15-25-22-12-10-21(11-13-22)20-8-6-19(16-23)7-9-20/h6-13,17-18H,3-5,14-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyQJFIAPPKZLXTPP-QZTJIDSGSA-N
MW334.46 g/mol
LogP4.87
Rot. Bonds6

About 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile

4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile (PubChem CID 10472082) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile
PubChem CID10472082
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile
SMILESC[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H26N2O/c1-17-4-5-18(2)24(17)14-3-15-25-22-12-10-21(11-13-22)20-8-6-19(16-23)7-9-20/h6-13,17-18H,3-5,14-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyQJFIAPPKZLXTPP-QZTJIDSGSA-N
XLogP4.87
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.87
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile (CID 10472082) is 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile is C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile?
The InChIKey is QJFIAPPKZLXTPP-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H26N2O/c1-17-4-5-18(2)24(17)14-3-15-25-22-12-10-21(11-13-22)20-8-6-19(16-23)7-9-20/h6-13,17-18H,3-5,14-15H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile?
4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile has a molecular weight of 334.46 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]benzonitrile is sourced from PubChem (CID 10472082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).