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

C28H34Cl2N2O2 — CID 122691739

IUPAC2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]anilino]methyl]phenol
SMILESCC(C)(C)c1cc(CNc2ccccc2NCc2cc(Cl)cc(Cl)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H34Cl2N2O2/c1-27(2,3)19-11-17(25(33)21(13-19)28(4,5)6)15-31-23-9-7-8-10-24(23)32-16-18-12-20(29)14-22(30)26(18)34/h7-14,31-34H,15-16H2,1-6H3
InChIKeyRKMVZNJTLPYKHQ-UHFFFAOYSA-N
MW501.50 g/mol
LogP8.22
Rot. Bonds6

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

2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]anilino]methyl]phenol (PubChem CID 122691739) has the molecular formula C28H34Cl2N2O2 and a molecular weight of 501.50 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]anilino]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]anilino]methyl]phenol
PubChem CID122691739
Molecular FormulaC28H34Cl2N2O2
Molecular Weight501.50 g/mol
Exact Mass500.20
IUPAC Name2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]anilino]methyl]phenol
SMILESCC(C)(C)c1cc(CNc2ccccc2NCc2cc(Cl)cc(Cl)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H34Cl2N2O2/c1-27(2,3)19-11-17(25(33)21(13-19)28(4,5)6)15-31-23-9-7-8-10-24(23)32-16-18-12-20(29)14-22(30)26(18)34/h7-14,31-34H,15-16H2,1-6H3
InChIKeyRKMVZNJTLPYKHQ-UHFFFAOYSA-N
XLogP8.22
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]anilino]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]anilino]methyl]phenol (CID 122691739) is 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]anilino]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]anilino]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]anilino]methyl]phenol is CC(C)(C)c1cc(CNc2ccccc2NCc2cc(Cl)cc(Cl)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]anilino]methyl]phenol?
The InChIKey is RKMVZNJTLPYKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N2O2/c1-27(2,3)19-11-17(25(33)21(13-19)28(4,5)6)15-31-23-9-7-8-10-24(23)32-16-18-12-20(29)14-22(30)26(18)34/h7-14,31-34H,15-16H2,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]anilino]methyl]phenol?
2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]anilino]methyl]phenol has a molecular weight of 501.50 g/mol, XLogP of 8.22, 6 rotatable bonds, 4 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)methylamino]anilino]methyl]phenol is sourced from PubChem (CID 122691739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).