2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol

C45H69NO3 — CID 123257913

IUPAC2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(O)c(CN(Cc2c(O)cc(C(C)(C)C)cc2C(C)(C)C)Cc2c(O)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C45H69NO3/c1-40(2,3)28-19-34(43(10,11)12)31(37(47)22-28)25-46(26-32-35(44(13,14)15)20-29(23-38(32)48)41(4,5)6)27-33-36(45(16,17)18)21-30(24-39(33)49)42(7,8)9/h19-24,47-49H,25-27H2,1-18H3
InChIKeyUWCHENVLDYQHPU-UHFFFAOYSA-N
MW672.05 g/mol
LogP11.79
Rot. Bonds6

About 2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol

2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol (PubChem CID 123257913) has the molecular formula C45H69NO3 and a molecular weight of 672.05 g/mol. Its IUPAC name is 2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol.

Molecular Properties

Compound Name2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol
PubChem CID123257913
Molecular FormulaC45H69NO3
Molecular Weight672.05 g/mol
Exact Mass671.53
IUPAC Name2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(O)c(CN(Cc2c(O)cc(C(C)(C)C)cc2C(C)(C)C)Cc2c(O)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C45H69NO3/c1-40(2,3)28-19-34(43(10,11)12)31(37(47)22-28)25-46(26-32-35(44(13,14)15)20-29(23-38(32)48)41(4,5)6)27-33-36(45(16,17)18)21-30(24-39(33)49)42(7,8)9/h19-24,47-49H,25-27H2,1-18H3
InChIKeyUWCHENVLDYQHPU-UHFFFAOYSA-N
XLogP11.79
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.05
LogP ≤ 511.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol
CID 100954422
3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol
CID 102423910
2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
CID 5241995
3,5-ditert-butyl-2-[2-(cyclohexylamino)ethyl]phenol
CID 10382052
3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol
CID 10449874
2,4-ditert-butyl-6-hydroxybenzaldehyde
CID 12815585
1,5-ditert-butyl-2-[3-(2,4-ditert-butyl-6-methylphenyl)propyl]-3-methylbenzene
CID 174153590
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 60686630
disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate
CID 102146107
2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate
CID 24853825
2-[[bis[3-(dimethylamino)propyl]amino]methyl]-4,6-ditert-butylphenol
CID 30981664
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol
CID 102048603

Frequently Asked Questions

What is the IUPAC name of 2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol?
The IUPAC name of 2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol (CID 123257913) is 2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol.
What is the SMILES notation for 2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol?
The canonical SMILES for 2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol is CC(C)(C)c1cc(O)c(CN(Cc2c(O)cc(C(C)(C)C)cc2C(C)(C)C)Cc2c(O)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol?
The InChIKey is UWCHENVLDYQHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69NO3/c1-40(2,3)28-19-34(43(10,11)12)31(37(47)22-28)25-46(26-32-35(44(13,14)15)20-29(23-38(32)48)41(4,5)6)27-33-36(45(16,17)18)21-30(24-39(33)49)42(7,8)9/h19-24,47-49H,25-27H2,1-18H3.
What are the key properties of 2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol?
2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol has a molecular weight of 672.05 g/mol, XLogP of 11.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol is sourced from PubChem (CID 123257913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).