3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile

C₁₇H₁₇FN₂O — CID 63640090

About 3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile

3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile (PubChem CID 63640090) has the molecular formula C₁₇H₁₇FN₂O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile
• PubChem CID: 63640090
• Molecular Formula: C₁₇H₁₇FN₂O
• Molecular Weight: 284.33 g/mol
• Exact Mass: 284.13
• IUPAC Name: 3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile
• SMILES: Cc1ccc(C(C)N)c(OCc2cc(C#N)ccc2F)c1
• InChI: InChI=1S/C17H17FN2O/c1-11-3-5-15(12(2)20)17(7-11)21-10-14-8-13(9-19)4-6-16(14)18/h3-8,12H,10,20H2,1-2H3
• InChIKey: XYJSEONFVFLXAO-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 59.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	284.33
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile?

The IUPAC name of 3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile (CID 63640090) is 3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile.

What is the SMILES notation for 3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile?

The canonical SMILES for 3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile is Cc1ccc(C(C)N)c(OCc2cc(C#N)ccc2F)c1.

What is the InChIKey of 3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile?

The InChIKey is XYJSEONFVFLXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-11-3-5-15(12(2)20)17(7-11)21-10-14-8-13(9-19)4-6-16(14)18/h3-8,12H,10,20H2,1-2H3.

What are the key properties of 3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile?

3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 63640090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63640090 — identifiers, structure, computed properties (public domain)

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