2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol

C36H58N2O2 — CID 54475193

IUPAC2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol
SMILESCC(C)(C)c1cc(CN[C@H]2CCCC[C@@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H58N2O2/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12/h17-20,29-30,37-40H,13-16,21-22H2,1-12H3/t29-,30-/m0/s1
InChIKeyXLBIFNZOKASTEF-KYJUHHDHSA-N
MW550.87 g/mol
LogP8.48
Rot. Bonds6

About 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol

2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol (PubChem CID 54475193) has the molecular formula C36H58N2O2 and a molecular weight of 550.87 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol
PubChem CID54475193
Molecular FormulaC36H58N2O2
Molecular Weight550.87 g/mol
Exact Mass550.45
IUPAC Name2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol
SMILESCC(C)(C)c1cc(CN[C@H]2CCCC[C@@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H58N2O2/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12/h17-20,29-30,37-40H,13-16,21-22H2,1-12H3/t29-,30-/m0/s1
InChIKeyXLBIFNZOKASTEF-KYJUHHDHSA-N
XLogP8.48
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 58.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol (CID 54475193) is 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol is CC(C)(C)c1cc(CN[C@H]2CCCC[C@@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol?
The InChIKey is XLBIFNZOKASTEF-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H58N2O2/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12/h17-20,29-30,37-40H,13-16,21-22H2,1-12H3/t29-,30-/m0/s1.
What are the key properties of 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol?
2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol has a molecular weight of 550.87 g/mol, XLogP of 8.48, 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-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol is sourced from PubChem (CID 54475193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).