4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol

C28H43NO3 — CID 102157123

IUPAC4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol
SMILESCc1cc(C(C)(C)C)cc(CN(CCCCO)Cc2cc(C(C)(C)C)cc(C)c2O)c1O
InChIInChI=1S/C28H43NO3/c1-19-13-23(27(3,4)5)15-21(25(19)31)17-29(11-9-10-12-30)18-22-16-24(28(6,7)8)14-20(2)26(22)32/h13-16,30-32H,9-12,17-18H2,1-8H3
InChIKeyWWOWXHDKNKHYTC-UHFFFAOYSA-N
MW441.66 g/mol
LogP6.08
Rot. Bonds8

About 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol

4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol (PubChem CID 102157123) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol
PubChem CID102157123
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Name4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol
SMILESCc1cc(C(C)(C)C)cc(CN(CCCCO)Cc2cc(C(C)(C)C)cc(C)c2O)c1O
InChIInChI=1S/C28H43NO3/c1-19-13-23(27(3,4)5)15-21(25(19)31)17-29(11-9-10-12-30)18-22-16-24(28(6,7)8)14-20(2)26(22)32/h13-16,30-32H,9-12,17-18H2,1-8H3
InChIKeyWWOWXHDKNKHYTC-UHFFFAOYSA-N
XLogP6.08
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol
CID 102157126
4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol
CID 21199833
4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol
CID 115217659
2-[[bis[3-(dimethylamino)propyl]amino]methyl]-4,6-ditert-butylphenol
CID 30981664
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 60686630
3-[(4-tert-butyl-2,6-dimethylphenyl)methyl-methylamino]propan-1-ol
CID 115216933
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate
CID 139211955
4-[1-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]ethyl]-2,6-dimethylphenol;methanol
CID 145345584
4-tert-butyl-2-[(hydroxyamino)methyl]-6-methylphenol;hydrochloride
CID 20553836
2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
CID 5241995
4-tert-butyl-2-[[2-[(5-tert-butyl-3-ethyl-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-6-ethylphenol
CID 177492098
4-tert-butyl-2,6-bis[[2-(dimethylamino)ethyl-methylamino]methyl]phenol
CID 177498883

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol?
The IUPAC name of 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol (CID 102157123) is 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol.
What is the SMILES notation for 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol?
The canonical SMILES for 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol is Cc1cc(C(C)(C)C)cc(CN(CCCCO)Cc2cc(C(C)(C)C)cc(C)c2O)c1O.
What is the InChIKey of 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol?
The InChIKey is WWOWXHDKNKHYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO3/c1-19-13-23(27(3,4)5)15-21(25(19)31)17-29(11-9-10-12-30)18-22-16-24(28(6,7)8)14-20(2)26(22)32/h13-16,30-32H,9-12,17-18H2,1-8H3.
What are the key properties of 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol?
4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol has a molecular weight of 441.66 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol is sourced from PubChem (CID 102157123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).