4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C29H41NO4 — CID 71002116

About 4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 71002116) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is 4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

• Compound Name: 4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
• PubChem CID: 71002116
• Molecular Formula: C29H41NO4
• Molecular Weight: 467.65 g/mol
• Exact Mass: 467.30
• IUPAC Name: 4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
• SMILES: C[C@H](Cc1cccc(OCCC2CC3CCCC(C3)C2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C29H41NO4/c1-20(30-18-29(33)25-8-9-28(32)26(17-25)19-31)12-21-6-3-7-27(16-21)34-11-10-24-14-22-4-2-5-23(13-22)15-24/h3,6-9,16-17,20,22-24,29-33H,2,4-5,10-15,18-19H2,1H3/t20-,22?,23?,24?,29+/m1/s1
• InChIKey: KRWGIVBYQUNVSK-DYMMYOOZSA-N
• XLogP: 5.12
• TPSA: 81.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

The IUPAC name of 4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 71002116) is 4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

What is the SMILES notation for 4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

The canonical SMILES for 4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is C[C@H](Cc1cccc(OCCC2CC3CCCC(C3)C2)c1)NC[C@H](O)c1ccc(O)c(CO)c1.

What is the InChIKey of 4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

The InChIKey is KRWGIVBYQUNVSK-DYMMYOOZSA-N. The full InChI is InChI=1S/C29H41NO4/c1-20(30-18-29(33)25-8-9-28(32)26(17-25)19-31)12-21-6-3-7-27(16-21)34-11-10-24-14-22-4-2-5-23(13-22)15-24/h3,6-9,16-17,20,22-24,29-33H,2,4-5,10-15,18-19H2,1H3/t20-,22?,23?,24?,29+/m1/s1.

What are the key properties of 4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 467.65 g/mol, XLogP of 5.12, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 71002116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).