4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol

C23H33NO2 — CID 19960491

IUPAC4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol
SMILESCOc1cccc(CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1N
InChIInChI=1S/C23H33NO2/c1-22(2,3)17-13-15(14-18(21(17)25)23(4,5)6)11-12-16-9-8-10-19(26-7)20(16)24/h8-10,13-14,25H,11-12,24H2,1-7H3
InChIKeyCZMGKAUCOBBTRA-UHFFFAOYSA-N
MW355.52 g/mol
LogP5.36
Rot. Bonds4

About 4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol

4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol (PubChem CID 19960491) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol
PubChem CID19960491
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol
SMILESCOc1cccc(CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1N
InChIInChI=1S/C23H33NO2/c1-22(2,3)17-13-15(14-18(21(17)25)23(4,5)6)11-12-16-9-8-10-19(26-7)20(16)24/h8-10,13-14,25H,11-12,24H2,1-7H3
InChIKeyCZMGKAUCOBBTRA-UHFFFAOYSA-N
XLogP5.36
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol
CID 19960430
1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-6-methoxyphenyl]urea
CID 19960554
4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
CID 149334289
2-amino-6-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol
CID 118422161
3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
CID 102013342
3-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259906
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
2,6-ditert-butyl-4-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]hydrazinyl]oxypropyl]phenol
CID 118002642
1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960543
2,6-ditert-butyl-4-(3-hydroxy-3-methylbutyl)phenol
CID 3430761
4-butyl-2,6-ditert-butylphenol
CID 158079570
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanal;hydrazine
CID 158878074

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol (CID 19960491) is 4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol is COc1cccc(CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1N.
What is the InChIKey of 4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol?
The InChIKey is CZMGKAUCOBBTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-22(2,3)17-13-15(14-18(21(17)25)23(4,5)6)11-12-16-9-8-10-19(26-7)20(16)24/h8-10,13-14,25H,11-12,24H2,1-7H3.
What are the key properties of 4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol?
4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol has a molecular weight of 355.52 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-3-methoxyphenyl)ethyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 19960491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).