2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol

C29H34BrClN2O2 — CID 136961992

IUPAC2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol
SMILESCN(Cc1cc(Br)cc(Cl)c1O)c1ccccc1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H34BrClN2O2/c1-28(2,3)20-12-18(26(34)22(14-20)29(4,5)6)16-32-24-10-8-9-11-25(24)33(7)17-19-13-21(30)15-23(31)27(19)35/h8-16,34-35H,17H2,1-7H3/b32-16+
InChIKeyWTDZRVQXSMKUBP-KPGMTVGESA-N
MW557.96 g/mol
LogP8.50
Rot. Bonds5

About 2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol

2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol (PubChem CID 136961992) has the molecular formula C29H34BrClN2O2 and a molecular weight of 557.96 g/mol. Its IUPAC name is 2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol
PubChem CID136961992
Molecular FormulaC29H34BrClN2O2
Molecular Weight557.96 g/mol
Exact Mass556.15
IUPAC Name2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol
SMILESCN(Cc1cc(Br)cc(Cl)c1O)c1ccccc1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H34BrClN2O2/c1-28(2,3)20-12-18(26(34)22(14-20)29(4,5)6)16-32-24-10-8-9-11-25(24)33(7)17-19-13-21(30)15-23(31)27(19)35/h8-16,34-35H,17H2,1-7H3/b32-16+
InChIKeyWTDZRVQXSMKUBP-KPGMTVGESA-N
XLogP8.50
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.96
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol (CID 136961992) is 2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol is CN(Cc1cc(Br)cc(Cl)c1O)c1ccccc1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol?
The InChIKey is WTDZRVQXSMKUBP-KPGMTVGESA-N. The full InChI is InChI=1S/C29H34BrClN2O2/c1-28(2,3)20-12-18(26(34)22(14-20)29(4,5)6)16-32-24-10-8-9-11-25(24)33(7)17-19-13-21(30)15-23(31)27(19)35/h8-16,34-35H,17H2,1-7H3/b32-16+.
What are the key properties of 2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol?
2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol has a molecular weight of 557.96 g/mol, XLogP of 8.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 136961992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).