2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

C27H37NO2 — CID 171348933

About 2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol (PubChem CID 171348933) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol.

Molecular Properties

• Compound Name: 2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
• PubChem CID: 171348933
• Molecular Formula: C27H37NO2
• Molecular Weight: 407.60 g/mol
• Exact Mass: 407.28
• IUPAC Name: 2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
• SMILES: C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN(CC(C)C)CC(C)C)c2O)c1
• InChI: InChI=1S/C27H37NO2/c1-7-9-21-11-12-26(29)24(14-21)25-15-22(10-8-2)13-23(27(25)30)18-28(16-19(3)4)17-20(5)6/h7-8,11-15,19-20,29-30H,1-2,9-10,16-18H2,3-6H3
• InChIKey: XLHJTUVNOOLGPK-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.60
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?

The IUPAC name of 2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol (CID 171348933) is 2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol.

What is the SMILES notation for 2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?

The canonical SMILES for 2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol is C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN(CC(C)C)CC(C)C)c2O)c1.

What is the InChIKey of 2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?

The InChIKey is XLHJTUVNOOLGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO2/c1-7-9-21-11-12-26(29)24(14-21)25-15-22(10-8-2)13-23(27(25)30)18-28(16-19(3)4)17-20(5)6/h7-8,11-15,19-20,29-30H,1-2,9-10,16-18H2,3-6H3.

What are the key properties of 2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?

2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol has a molecular weight of 407.60 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[bis(2-methylpropyl)amino]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol is sourced from PubChem (CID 171348933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).