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

C34H56N2O2 — CID 100954422

IUPAC3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol
SMILESCN(C)CCN(Cc1c(O)cc(C(C)(C)C)cc1C(C)(C)C)Cc1c(O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C34H56N2O2/c1-31(2,3)23-17-27(33(7,8)9)25(29(37)19-23)21-36(16-15-35(13)14)22-26-28(34(10,11)12)18-24(20-30(26)38)32(4,5)6/h17-20,37-38H,15-16,21-22H2,1-14H3
InChIKeyQAWGKWRSOYYOJL-UHFFFAOYSA-N
MW524.83 g/mol
LogP7.85
Rot. Bonds7

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

3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol (PubChem CID 100954422) has the molecular formula C34H56N2O2 and a molecular weight of 524.83 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol
PubChem CID100954422
Molecular FormulaC34H56N2O2
Molecular Weight524.83 g/mol
Exact Mass524.43
IUPAC Name3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol
SMILESCN(C)CCN(Cc1c(O)cc(C(C)(C)C)cc1C(C)(C)C)Cc1c(O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C34H56N2O2/c1-31(2,3)23-17-27(33(7,8)9)25(29(37)19-23)21-36(16-15-35(13)14)22-26-28(34(10,11)12)18-24(20-30(26)38)32(4,5)6/h17-20,37-38H,15-16,21-22H2,1-14H3
InChIKeyQAWGKWRSOYYOJL-UHFFFAOYSA-N
XLogP7.85
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 57.85
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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Related Compounds

2-[[bis[(2,4-ditert-butyl-6-hydroxyphenyl)methyl]amino]methyl]-3,5-ditert-butylphenol
CID 123257913
3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol
CID 102423910
bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))
CID 139165163
2-[[bis[3-(dimethylamino)propyl]amino]methyl]-4,6-ditert-butylphenol
CID 30981664
4-tert-butyl-2,6-bis[[2-(dimethylamino)ethyl-methylamino]methyl]phenol
CID 177498883
2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 139159610
2,4-ditert-butyl-6-(dimethylamino)phenol
CID 14270373
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 60686630
3,6-ditert-butyl-1-[(dimethylamino)methyl]naphthalen-2-ol
CID 142771397
CID 172523914
CID 172523914
3,5-ditert-butyl-2-[2-(cyclohexylamino)ethyl]phenol
CID 10382052
2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)
CID 139152247

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol?
The IUPAC name of 3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol (CID 100954422) is 3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol.
What is the SMILES notation for 3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol?
The canonical SMILES for 3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol is CN(C)CCN(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-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol?
The InChIKey is QAWGKWRSOYYOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N2O2/c1-31(2,3)23-17-27(33(7,8)9)25(29(37)19-23)21-36(16-15-35(13)14)22-26-28(34(10,11)12)18-24(20-30(26)38)32(4,5)6/h17-20,37-38H,15-16,21-22H2,1-14H3.
What are the key properties of 3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol?
3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol has a molecular weight of 524.83 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-[[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenol is sourced from PubChem (CID 100954422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).