2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol

C32H46N2O2 — CID 136786364

About 2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol

2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol (PubChem CID 136786364) has the molecular formula C32H46N2O2 and a molecular weight of 490.73 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol
• PubChem CID: 136786364
• Molecular Formula: C32H46N2O2
• Molecular Weight: 490.73 g/mol
• Exact Mass: 490.36
• IUPAC Name: 2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol
• SMILES: Cc1cc(/C=N/[C@@H]2CC[C@](C)(/N=C/c3cc(C)cc(C(C)(C)C)c3O)C2(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C32H46N2O2/c1-20-14-22(27(35)24(16-20)29(3,4)5)18-33-26-12-13-32(11,31(26,9)10)34-19-23-15-21(2)17-25(28(23)36)30(6,7)8/h14-19,26,35-36H,12-13H2,1-11H3/b33-18+,34-19+/t26-,32+/m1/s1
• InChIKey: NPECHJMRXBNWDV-VJARMVFSSA-N
• XLogP: 7.79
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.73
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol?

The IUPAC name of 2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol (CID 136786364) is 2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol.

What is the SMILES notation for 2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol?

The canonical SMILES for 2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol is Cc1cc(/C=N/[C@@H]2CC[C@](C)(/N=C/c3cc(C)cc(C(C)(C)C)c3O)C2(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol?

The InChIKey is NPECHJMRXBNWDV-VJARMVFSSA-N. The full InChI is InChI=1S/C32H46N2O2/c1-20-14-22(27(35)24(16-20)29(3,4)5)18-33-26-12-13-32(11,31(26,9)10)34-19-23-15-21(2)17-25(28(23)36)30(6,7)8/h14-19,26,35-36H,12-13H2,1-11H3/b33-18+,34-19+/t26-,32+/m1/s1.

What are the key properties of 2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol?

2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol has a molecular weight of 490.73 g/mol, XLogP of 7.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[[(1R,3S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-2,2,3-trimethylcyclopentyl]iminomethyl]-4-methylphenol is sourced from PubChem (CID 136786364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).