4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane

C49H87N3O3 — CID 123162760

IUPAC4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane
SMILESCC.CC.CNc1c(C)c(C(C)(C)C)c(O)c(C(C)(C)C)c1C.CNc1cc(C(C)(C)C)c(O)cc1C.Cc1c(N)c(C)c(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C17H29NO.C16H27NO.C12H19NO.2C2H6/c1-10-12(16(3,4)5)15(19)13(17(6,7)8)11(2)14(10)18-9;1-9-11(15(3,4)5)14(18)12(16(6,7)8)10(2)13(9)17;1-8-6-11(14)9(12(2,3)4)7-10(8)13-5;2*1-2/h18-19H,1-9H3;18H,17H2,1-8H3;6-7,13-14H,1-5H3;2*1-2H3
InChIKeyYZFGNDVZCLUEBP-UHFFFAOYSA-N
MW766.25 g/mol
LogP13.92
Rot. Bonds2

About 4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane

4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane (PubChem CID 123162760) has the molecular formula C49H87N3O3 and a molecular weight of 766.25 g/mol. Its IUPAC name is 4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane.

Molecular Properties

Compound Name4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane
PubChem CID123162760
Molecular FormulaC49H87N3O3
Molecular Weight766.25 g/mol
Exact Mass765.67
IUPAC Name4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane
SMILESCC.CC.CNc1c(C)c(C(C)(C)C)c(O)c(C(C)(C)C)c1C.CNc1cc(C(C)(C)C)c(O)cc1C.Cc1c(N)c(C)c(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C17H29NO.C16H27NO.C12H19NO.2C2H6/c1-10-12(16(3,4)5)15(19)13(17(6,7)8)11(2)14(10)18-9;1-9-11(15(3,4)5)14(18)12(16(6,7)8)10(2)13(9)17;1-8-6-11(14)9(12(2,3)4)7-10(8)13-5;2*1-2/h18-19H,1-9H3;18H,17H2,1-8H3;6-7,13-14H,1-5H3;2*1-2H3
InChIKeyYZFGNDVZCLUEBP-UHFFFAOYSA-N
XLogP13.92
TPSA110.77 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.25
LogP ≤ 513.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane?
The IUPAC name of 4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane (CID 123162760) is 4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane.
What is the SMILES notation for 4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane?
The canonical SMILES for 4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane is CC.CC.CNc1c(C)c(C(C)(C)C)c(O)c(C(C)(C)C)c1C.CNc1cc(C(C)(C)C)c(O)cc1C.Cc1c(N)c(C)c(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of 4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane?
The InChIKey is YZFGNDVZCLUEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO.C16H27NO.C12H19NO.2C2H6/c1-10-12(16(3,4)5)15(19)13(17(6,7)8)11(2)14(10)18-9;1-9-11(15(3,4)5)14(18)12(16(6,7)8)10(2)13(9)17;1-8-6-11(14)9(12(2,3)4)7-10(8)13-5;2*1-2/h18-19H,1-9H3;18H,17H2,1-8H3;6-7,13-14H,1-5H3;2*1-2H3.
What are the key properties of 4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane?
4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane has a molecular weight of 766.25 g/mol, XLogP of 13.92, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-ditert-butyl-3,5-dimethylphenol;2-tert-butyl-5-methyl-4-(methylamino)phenol;2,6-ditert-butyl-3,5-dimethyl-4-(methylamino)phenol;ethane is sourced from PubChem (CID 123162760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).