1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol

C32H42N2O4 — CID 134282476

About 1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol

1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol (PubChem CID 134282476) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is 1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol
• PubChem CID: 134282476
• Molecular Formula: C32H42N2O4
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.31
• IUPAC Name: 1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol
• SMILES: Cc1c(OCCCN[C@@H](CO)c2ccccc2)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C
• InChI: InChI=1S/C32H42N2O4/c1-24-28(29-13-7-15-32(25(29)2)38-21-9-18-34-19-16-27(36)22-34)12-6-14-31(24)37-20-8-17-33-30(23-35)26-10-4-3-5-11-26/h3-7,10-15,27,30,33,35-36H,8-9,16-23H2,1-2H3/t27?,30-/m0/s1
• InChIKey: CYNGYKDELPIQQQ-MILIPEGGSA-N
• XLogP: 4.90
• TPSA: 74.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol?

The IUPAC name of 1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol (CID 134282476) is 1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol?

The canonical SMILES for 1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol is Cc1c(OCCCN[C@@H](CO)c2ccccc2)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C.

What is the InChIKey of 1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol?

The InChIKey is CYNGYKDELPIQQQ-MILIPEGGSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-24-28(29-13-7-15-32(25(29)2)38-21-9-18-34-19-16-27(36)22-34)12-6-14-31(24)37-20-8-17-33-30(23-35)26-10-4-3-5-11-26/h3-7,10-15,27,30,33,35-36H,8-9,16-23H2,1-2H3/t27?,30-/m0/s1.

What are the key properties of 1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol?

1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol has a molecular weight of 518.70 g/mol, XLogP of 4.90, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol is sourced from PubChem (CID 134282476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).