(2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol

C26H39NO4 — CID 10296289

About (2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol

(2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol (PubChem CID 10296289) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is (2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
• PubChem CID: 10296289
• Molecular Formula: C26H39NO4
• Molecular Weight: 429.60 g/mol
• Exact Mass: 429.29
• IUPAC Name: (2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
• SMILES: CCCCCCOc1ccc(OC[C@@H](O)CNC(C)(C)Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C26H39NO4/c1-5-6-7-8-17-30-24-13-15-25(16-14-24)31-20-22(28)19-27-26(2,3)18-21-9-11-23(29-4)12-10-21/h9-16,22,27-28H,5-8,17-20H2,1-4H3/t22-/m0/s1
• InChIKey: CZKSAOPPQKIWQX-QFIPXVFZSA-N
• XLogP: 5.00
• TPSA: 59.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?

The IUPAC name of (2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol (CID 10296289) is (2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol.

What is the SMILES notation for (2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?

The canonical SMILES for (2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol is CCCCCCOc1ccc(OC[C@@H](O)CNC(C)(C)Cc2ccc(OC)cc2)cc1.

What is the InChIKey of (2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?

The InChIKey is CZKSAOPPQKIWQX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H39NO4/c1-5-6-7-8-17-30-24-13-15-25(16-14-24)31-20-22(28)19-27-26(2,3)18-21-9-11-23(29-4)12-10-21/h9-16,22,27-28H,5-8,17-20H2,1-4H3/t22-/m0/s1.

What are the key properties of (2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?

(2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol has a molecular weight of 429.60 g/mol, XLogP of 5.00, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol is sourced from PubChem (CID 10296289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).