2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C₆₈H₁₁₂N₄O₄ — CID 139159610

About 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 139159610) has the molecular formula C₆₈H₁₁₂N₄O₄ and a molecular weight of 1049.67 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• PubChem CID: 139159610
• Molecular Formula: C₆₈H₁₁₂N₄O₄
• Molecular Weight: 1049.67 g/mol
• Exact Mass: 1048.87
• IUPAC Name: 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• SMILES: CN(C)CCN(Cc1cc(C(C)(C)CC(C)(C)C)ccc1O)Cc1cc(C(C)(C)CC(C)(C)C)ccc1O.CN(C)CCN(Cc1cc(C(C)(C)CC(C)(C)C)ccc1O)Cc1cc(C(C)(C)CC(C)(C)C)ccc1O
• InChI: InChI=1S/2C34H56N2O2/c2*1-31(2,3)23-33(7,8)27-13-15-29(37)25(19-27)21-36(18-17-35(11)12)22-26-20-28(14-16-30(26)38)34(9,10)24-32(4,5)6/h2*13-16,19-20,37-38H,17-18,21-24H2,1-12H3
• InChIKey: VYWLGJMFARCUGS-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 93.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.67
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The IUPAC name of 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 139159610) is 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

What is the SMILES notation for 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The canonical SMILES for 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is CN(C)CCN(Cc1cc(C(C)(C)CC(C)(C)C)ccc1O)Cc1cc(C(C)(C)CC(C)(C)C)ccc1O.CN(C)CCN(Cc1cc(C(C)(C)CC(C)(C)C)ccc1O)Cc1cc(C(C)(C)CC(C)(C)C)ccc1O.

What is the InChIKey of 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The InChIKey is VYWLGJMFARCUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H56N2O2/c2*1-31(2,3)23-33(7,8)27-13-15-29(37)25(19-27)21-36(18-17-35(11)12)22-26-20-28(14-16-30(26)38)34(9,10)24-32(4,5)6/h2*13-16,19-20,37-38H,17-18,21-24H2,1-12H3.

What are the key properties of 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1049.67 g/mol, XLogP of 16.18, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 139159610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139159610 — identifiers, structure, computed properties (public domain)

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