2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine

C₁₇H₂₉NO₂ — CID 115655578

About 2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine

2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine (PubChem CID 115655578) has the molecular formula C₁₇H₂₉NO₂ and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine.

Molecular Properties

• Compound Name: 2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine
• PubChem CID: 115655578
• Molecular Formula: C₁₇H₂₉NO₂
• Molecular Weight: 279.42 g/mol
• Exact Mass: 279.22
• IUPAC Name: 2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine
• SMILES: CCCCCOc1ccc(CNCC(C)OCC)cc1
• InChI: InChI=1S/C17H29NO2/c1-4-6-7-12-20-17-10-8-16(9-11-17)14-18-13-15(3)19-5-2/h8-11,15,18H,4-7,12-14H2,1-3H3
• InChIKey: QHGUPWGMOOIQKV-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.42
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
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 2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine?

The IUPAC name of 2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine (CID 115655578) is 2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine.

What is the SMILES notation for 2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine?

The canonical SMILES for 2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine is CCCCCOc1ccc(CNCC(C)OCC)cc1.

What is the InChIKey of 2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine?

The InChIKey is QHGUPWGMOOIQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-4-6-7-12-20-17-10-8-16(9-11-17)14-18-13-15(3)19-5-2/h8-11,15,18H,4-7,12-14H2,1-3H3.

What are the key properties of 2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine?

2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine has a molecular weight of 279.42 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115655578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115655578 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.