3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol

C40H61N3O2 — CID 102423910

IUPAC3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol
SMILESCN(CCCN(Cc1ccccn1)Cc1c(O)cc(C(C)(C)C)cc1C(C)(C)C)Cc1c(O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C40H61N3O2/c1-37(2,3)28-21-33(39(7,8)9)31(35(44)23-28)26-42(13)19-16-20-43(25-30-17-14-15-18-41-30)27-32-34(40(10,11)12)22-29(24-36(32)45)38(4,5)6/h14-15,17-18,21-24,44-45H,16,19-20,25-27H2,1-13H3
InChIKeyLNTXPMCWQYUDCL-UHFFFAOYSA-N
MW615.95 g/mol
LogP9.21
Rot. Bonds10

About 3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol

3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol (PubChem CID 102423910) has the molecular formula C40H61N3O2 and a molecular weight of 615.95 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol
PubChem CID102423910
Molecular FormulaC40H61N3O2
Molecular Weight615.95 g/mol
Exact Mass615.48
IUPAC Name3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol
SMILESCN(CCCN(Cc1ccccn1)Cc1c(O)cc(C(C)(C)C)cc1C(C)(C)C)Cc1c(O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C40H61N3O2/c1-37(2,3)28-21-33(39(7,8)9)31(35(44)23-28)26-42(13)19-16-20-43(25-30-17-14-15-18-41-30)27-32-34(40(10,11)12)22-29(24-36(32)45)38(4,5)6/h14-15,17-18,21-24,44-45H,16,19-20,25-27H2,1-13H3
InChIKeyLNTXPMCWQYUDCL-UHFFFAOYSA-N
XLogP9.21
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.95
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol?
The IUPAC name of 3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol (CID 102423910) is 3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol.
What is the SMILES notation for 3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol?
The canonical SMILES for 3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol is CN(CCCN(Cc1ccccn1)Cc1c(O)cc(C(C)(C)C)cc1C(C)(C)C)Cc1c(O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol?
The InChIKey is LNTXPMCWQYUDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N3O2/c1-37(2,3)28-21-33(39(7,8)9)31(35(44)23-28)26-42(13)19-16-20-43(25-30-17-14-15-18-41-30)27-32-34(40(10,11)12)22-29(24-36(32)45)38(4,5)6/h14-15,17-18,21-24,44-45H,16,19-20,25-27H2,1-13H3.
What are the key properties of 3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol?
3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol has a molecular weight of 615.95 g/mol, XLogP of 9.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol is sourced from PubChem (CID 102423910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).