[4-[6-cyanohexyl(methyl)amino]phenyl] acetate

C₁₆H₂₂N₂O₂ — CID 14500543

About [4-[6-cyanohexyl(methyl)amino]phenyl] acetate

[4-[6-cyanohexyl(methyl)amino]phenyl] acetate (PubChem CID 14500543) has the molecular formula C₁₆H₂₂N₂O₂ and a molecular weight of 274.36 g/mol. Its IUPAC name is [4-[6-cyanohexyl(methyl)amino]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[6-cyanohexyl(methyl)amino]phenyl] acetate
• PubChem CID: 14500543
• Molecular Formula: C₁₆H₂₂N₂O₂
• Molecular Weight: 274.36 g/mol
• Exact Mass: 274.17
• IUPAC Name: [4-[6-cyanohexyl(methyl)amino]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(N(C)CCCCCCC#N)cc1
• InChI: InChI=1S/C16H22N2O2/c1-14(19)20-16-10-8-15(9-11-16)18(2)13-7-5-3-4-6-12-17/h8-11H,3-7,13H2,1-2H3
• InChIKey: ZUQBTIFCMZDLIQ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 53.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.36
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-cyanohexyl(methyl)amino]phenyl] acetate?

The IUPAC name of [4-[6-cyanohexyl(methyl)amino]phenyl] acetate (CID 14500543) is [4-[6-cyanohexyl(methyl)amino]phenyl] acetate.

What is the SMILES notation for [4-[6-cyanohexyl(methyl)amino]phenyl] acetate?

The canonical SMILES for [4-[6-cyanohexyl(methyl)amino]phenyl] acetate is CC(=O)Oc1ccc(N(C)CCCCCCC#N)cc1.

What is the InChIKey of [4-[6-cyanohexyl(methyl)amino]phenyl] acetate?

The InChIKey is ZUQBTIFCMZDLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-14(19)20-16-10-8-15(9-11-16)18(2)13-7-5-3-4-6-12-17/h8-11H,3-7,13H2,1-2H3.

What are the key properties of [4-[6-cyanohexyl(methyl)amino]phenyl] acetate?

[4-[6-cyanohexyl(methyl)amino]phenyl] acetate has a molecular weight of 274.36 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-cyanohexyl(methyl)amino]phenyl] acetate is sourced from PubChem (CID 14500543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 14500543 — identifiers, structure, computed properties (public domain)

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