4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile

C₁₆H₂₂N₂O — CID 71988943

About 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile

4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile (PubChem CID 71988943) has the molecular formula C₁₆H₂₂N₂O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile
• PubChem CID: 71988943
• Molecular Formula: C₁₆H₂₂N₂O
• Molecular Weight: 258.37 g/mol
• Exact Mass: 258.17
• IUPAC Name: 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile
• SMILES: Cc1ccc(C2CN(CCCC#N)CCO2)c(C)c1
• InChI: InChI=1S/C16H22N2O/c1-13-5-6-15(14(2)11-13)16-12-18(9-10-19-16)8-4-3-7-17/h5-6,11,16H,3-4,8-10,12H2,1-2H3
• InChIKey: YVILCFDCIOGYFG-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 36.26 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	258.37
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile?

The IUPAC name of 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile (CID 71988943) is 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile.

What is the SMILES notation for 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile?

The canonical SMILES for 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile is Cc1ccc(C2CN(CCCC#N)CCO2)c(C)c1.

What is the InChIKey of 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile?

The InChIKey is YVILCFDCIOGYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-5-6-15(14(2)11-13)16-12-18(9-10-19-16)8-4-3-7-17/h5-6,11,16H,3-4,8-10,12H2,1-2H3.

What are the key properties of 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile?

4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile has a molecular weight of 258.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile is sourced from PubChem (CID 71988943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71988943 — identifiers, structure, computed properties (public domain)

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