N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine

C₁₇H₁₉F₂NO — CID 63989406

About N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine

N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine (PubChem CID 63989406) has the molecular formula C₁₇H₁₉F₂NO and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine
• PubChem CID: 63989406
• Molecular Formula: C₁₇H₁₉F₂NO
• Molecular Weight: 291.34 g/mol
• Exact Mass: 291.14
• IUPAC Name: N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine
• SMILES: CCCNCc1cc(-c2cccc(F)c2F)ccc1OC
• InChI: InChI=1S/C17H19F2NO/c1-3-9-20-11-13-10-12(7-8-16(13)21-2)14-5-4-6-15(18)17(14)19/h4-8,10,20H,3,9,11H2,1-2H3
• InChIKey: ZSHUQZYWCYVLTP-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.34
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine?

The IUPAC name of N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine (CID 63989406) is N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine.

What is the SMILES notation for N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine?

The canonical SMILES for N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine is CCCNCc1cc(-c2cccc(F)c2F)ccc1OC.

What is the InChIKey of N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine?

The InChIKey is ZSHUQZYWCYVLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO/c1-3-9-20-11-13-10-12(7-8-16(13)21-2)14-5-4-6-15(18)17(14)19/h4-8,10,20H,3,9,11H2,1-2H3.

What are the key properties of N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine?

N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine has a molecular weight of 291.34 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63989406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63989406 — identifiers, structure, computed properties (public domain)

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