2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol

C25H34Cl2N2O2 — CID 137124059

About 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol

2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol (PubChem CID 137124059) has the molecular formula C25H34Cl2N2O2 and a molecular weight of 465.47 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol
• PubChem CID: 137124059
• Molecular Formula: C25H34Cl2N2O2
• Molecular Weight: 465.47 g/mol
• Exact Mass: 464.20
• IUPAC Name: 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol
• SMILES: CN(CC/N=C/c1cc(Cl)cc(Cl)c1O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C25H34Cl2N2O2/c1-24(2,3)18-10-17(22(30)20(12-18)25(4,5)6)15-29(7)9-8-28-14-16-11-19(26)13-21(27)23(16)31/h10-14,30-31H,8-9,15H2,1-7H3/b28-14+
• InChIKey: OHRYGUCYVKCGEG-CCVNUDIWSA-N
• XLogP: 6.55
• TPSA: 56.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol (CID 137124059) is 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol is CN(CC/N=C/c1cc(Cl)cc(Cl)c1O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.

What is the InChIKey of 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol?

The InChIKey is OHRYGUCYVKCGEG-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H34Cl2N2O2/c1-24(2,3)18-10-17(22(30)20(12-18)25(4,5)6)15-29(7)9-8-28-14-16-11-19(26)13-21(27)23(16)31/h10-14,30-31H,8-9,15H2,1-7H3/b28-14+.

What are the key properties of 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol?

2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol has a molecular weight of 465.47 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol is sourced from PubChem (CID 137124059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).