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

C46H64N2O2 — CID 15906154

IUPAC2-[[benzyl-[2-[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]ethyl]amino]methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN(CCN(Cc2ccccc2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)Cc2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C46H64N2O2/c1-43(2,3)37-25-35(41(49)39(27-37)45(7,8)9)31-47(29-33-19-15-13-16-20-33)23-24-48(30-34-21-17-14-18-22-34)32-36-26-38(44(4,5)6)28-40(42(36)50)46(10,11)12/h13-22,25-28,49-50H,23-24,29-32H2,1-12H3
InChIKeyMXRLMMHSVVMMSW-UHFFFAOYSA-N
MW677.03 g/mol
LogP10.99
Rot. Bonds11

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

2-[[benzyl-[2-[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]ethyl]amino]methyl]-4,6-ditert-butylphenol (PubChem CID 15906154) has the molecular formula C46H64N2O2 and a molecular weight of 677.03 g/mol. Its IUPAC name is 2-[[benzyl-[2-[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]ethyl]amino]methyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[[benzyl-[2-[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]ethyl]amino]methyl]-4,6-ditert-butylphenol
PubChem CID15906154
Molecular FormulaC46H64N2O2
Molecular Weight677.03 g/mol
Exact Mass676.50
IUPAC Name2-[[benzyl-[2-[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]ethyl]amino]methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN(CCN(Cc2ccccc2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)Cc2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C46H64N2O2/c1-43(2,3)37-25-35(41(49)39(27-37)45(7,8)9)31-47(29-33-19-15-13-16-20-33)23-24-48(30-34-21-17-14-18-22-34)32-36-26-38(44(4,5)6)28-40(42(36)50)46(10,11)12/h13-22,25-28,49-50H,23-24,29-32H2,1-12H3
InChIKeyMXRLMMHSVVMMSW-UHFFFAOYSA-N
XLogP10.99
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.03
LogP ≤ 510.99
H-Bond Donors ≤ 52
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-[[benzyl-[2-[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]ethyl]amino]methyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[[benzyl-[2-[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]ethyl]amino]methyl]-4,6-ditert-butylphenol (CID 15906154) is 2-[[benzyl-[2-[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]ethyl]amino]methyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[[benzyl-[2-[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]ethyl]amino]methyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[[benzyl-[2-[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]ethyl]amino]methyl]-4,6-ditert-butylphenol is CC(C)(C)c1cc(CN(CCN(Cc2ccccc2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)Cc2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[benzyl-[2-[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]ethyl]amino]methyl]-4,6-ditert-butylphenol?
The InChIKey is MXRLMMHSVVMMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2O2/c1-43(2,3)37-25-35(41(49)39(27-37)45(7,8)9)31-47(29-33-19-15-13-16-20-33)23-24-48(30-34-21-17-14-18-22-34)32-36-26-38(44(4,5)6)28-40(42(36)50)46(10,11)12/h13-22,25-28,49-50H,23-24,29-32H2,1-12H3.
What are the key properties of 2-[[benzyl-[2-[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]ethyl]amino]methyl]-4,6-ditert-butylphenol?
2-[[benzyl-[2-[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]ethyl]amino]methyl]-4,6-ditert-butylphenol has a molecular weight of 677.03 g/mol, XLogP of 10.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[2-[benzyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]ethyl]amino]methyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 15906154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).