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

C44H60N2O2 — CID 87139013

IUPAC2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol
SMILESCC(C)(C)c1cc(CN[C@@H](c2ccccc2)[C@@H](NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C44H60N2O2/c1-41(2,3)33-23-31(39(47)35(25-33)43(7,8)9)27-45-37(29-19-15-13-16-20-29)38(30-21-17-14-18-22-30)46-28-32-24-34(42(4,5)6)26-36(40(32)48)44(10,11)12/h13-26,37-38,45-48H,27-28H2,1-12H3/t37-,38-/m0/s1
InChIKeyKBMBYXQGPYGXTD-UWXQCODUSA-N
MW648.98 g/mol
LogP10.65
Rot. Bonds9

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

2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol (PubChem CID 87139013) has the molecular formula C44H60N2O2 and a molecular weight of 648.98 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol
PubChem CID87139013
Molecular FormulaC44H60N2O2
Molecular Weight648.98 g/mol
Exact Mass648.47
IUPAC Name2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol
SMILESCC(C)(C)c1cc(CN[C@@H](c2ccccc2)[C@@H](NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C44H60N2O2/c1-41(2,3)33-23-31(39(47)35(25-33)43(7,8)9)27-45-37(29-19-15-13-16-20-29)38(30-21-17-14-18-22-30)46-28-32-24-34(42(4,5)6)26-36(40(32)48)44(10,11)12/h13-26,37-38,45-48H,27-28H2,1-12H3/t37-,38-/m0/s1
InChIKeyKBMBYXQGPYGXTD-UWXQCODUSA-N
XLogP10.65
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.98
LogP ≤ 510.65
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]-1,2-diphenylethyl]amino]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol (CID 87139013) is 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol is CC(C)(C)c1cc(CN[C@@H](c2ccccc2)[C@@H](NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc2)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]-1,2-diphenylethyl]amino]methyl]phenol?
The InChIKey is KBMBYXQGPYGXTD-UWXQCODUSA-N. The full InChI is InChI=1S/C44H60N2O2/c1-41(2,3)33-23-31(39(47)35(25-33)43(7,8)9)27-45-37(29-19-15-13-16-20-29)38(30-21-17-14-18-22-30)46-28-32-24-34(42(4,5)6)26-36(40(32)48)44(10,11)12/h13-26,37-38,45-48H,27-28H2,1-12H3/t37-,38-/m0/s1.
What are the key properties of 2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol?
2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol has a molecular weight of 648.98 g/mol, XLogP of 10.65, 9 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]-1,2-diphenylethyl]amino]methyl]phenol is sourced from PubChem (CID 87139013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).