2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol

C32H34Cl2N2O2 — CID 136961996

IUPAC2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol
SMILESCc1cc(/C=N/c2ccccc2N(C)Cc2cc(Cl)cc(Cl)c2O)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C32H34Cl2N2O2/c1-19-7-23(30(37)26(8-19)32-14-20-9-21(15-32)11-22(10-20)16-32)17-35-28-5-3-4-6-29(28)36(2)18-24-12-25(33)13-27(34)31(24)38/h3-8,12-13,17,20-22,37-38H,9-11,14-16,18H2,1-2H3/b35-17+
InChIKeyLBDQLVLMJZTCCC-XJECJHNESA-N
MW549.54 g/mol
LogP8.57
Rot. Bonds6

About 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol

2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol (PubChem CID 136961996) has the molecular formula C32H34Cl2N2O2 and a molecular weight of 549.54 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol.

Molecular Properties

Compound Name2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol
PubChem CID136961996
Molecular FormulaC32H34Cl2N2O2
Molecular Weight549.54 g/mol
Exact Mass548.20
IUPAC Name2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol
SMILESCc1cc(/C=N/c2ccccc2N(C)Cc2cc(Cl)cc(Cl)c2O)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C32H34Cl2N2O2/c1-19-7-23(30(37)26(8-19)32-14-20-9-21(15-32)11-22(10-20)16-32)17-35-28-5-3-4-6-29(28)36(2)18-24-12-25(33)13-27(34)31(24)38/h3-8,12-13,17,20-22,37-38H,9-11,14-16,18H2,1-2H3/b35-17+
InChIKeyLBDQLVLMJZTCCC-XJECJHNESA-N
XLogP8.57
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.54
LogP ≤ 58.57
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-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol?
The IUPAC name of 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol (CID 136961996) is 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol.
What is the SMILES notation for 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol?
The canonical SMILES for 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol is Cc1cc(/C=N/c2ccccc2N(C)Cc2cc(Cl)cc(Cl)c2O)c(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol?
The InChIKey is LBDQLVLMJZTCCC-XJECJHNESA-N. The full InChI is InChI=1S/C32H34Cl2N2O2/c1-19-7-23(30(37)26(8-19)32-14-20-9-21(15-32)11-22(10-20)16-32)17-35-28-5-3-4-6-29(28)36(2)18-24-12-25(33)13-27(34)31(24)38/h3-8,12-13,17,20-22,37-38H,9-11,14-16,18H2,1-2H3/b35-17+.
What are the key properties of 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol?
2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol has a molecular weight of 549.54 g/mol, XLogP of 8.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-methylphenol is sourced from PubChem (CID 136961996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).