4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol

C16H17Br2NO2 — CID 106953832

IUPAC4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol
SMILESCOc1c(Br)cc(CNc2cc(C)c(O)cc2C)cc1Br
InChIInChI=1S/C16H17Br2NO2/c1-9-5-15(20)10(2)4-14(9)19-8-11-6-12(17)16(21-3)13(18)7-11/h4-7,19-20H,8H2,1-3H3
InChIKeyLVGFGEULMYCEHF-UHFFFAOYSA-N
MW415.13 g/mol
LogP5.15
Rot. Bonds4

About 4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol

4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol (PubChem CID 106953832) has the molecular formula C16H17Br2NO2 and a molecular weight of 415.13 g/mol. Its IUPAC name is 4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol.

Molecular Properties

Compound Name4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol
PubChem CID106953832
Molecular FormulaC16H17Br2NO2
Molecular Weight415.13 g/mol
Exact Mass412.96
IUPAC Name4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol
SMILESCOc1c(Br)cc(CNc2cc(C)c(O)cc2C)cc1Br
InChIInChI=1S/C16H17Br2NO2/c1-9-5-15(20)10(2)4-14(9)19-8-11-6-12(17)16(21-3)13(18)7-11/h4-7,19-20H,8H2,1-3H3
InChIKeyLVGFGEULMYCEHF-UHFFFAOYSA-N
XLogP5.15
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.13
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-dimethoxyphenyl)methylamino]-2,5-dimethylphenol
CID 106954005
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-methylaniline
CID 43787845
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline
CID 43785217
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
CID 106953819
2,6-dibromo-4-[(4-chloro-2-methoxy-5-methylanilino)methyl]phenol
CID 107740442
4-[(3,4-dimethylphenyl)methylamino]-2,5-dimethylphenol
CID 106953736
4-[(3-fluoro-5-hydroxyphenyl)methylamino]-2,5-dimethylphenol
CID 106953697
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 43772765
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43777556
N-[(3,5-dibromo-4-methoxyphenyl)methyl]thiophen-3-amine
CID 66352992
4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol
CID 106953702
5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43775987

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol?
The IUPAC name of 4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol (CID 106953832) is 4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol.
What is the SMILES notation for 4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol?
The canonical SMILES for 4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol is COc1c(Br)cc(CNc2cc(C)c(O)cc2C)cc1Br.
What is the InChIKey of 4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol?
The InChIKey is LVGFGEULMYCEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO2/c1-9-5-15(20)10(2)4-14(9)19-8-11-6-12(17)16(21-3)13(18)7-11/h4-7,19-20H,8H2,1-3H3.
What are the key properties of 4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol?
4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol has a molecular weight of 415.13 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol is sourced from PubChem (CID 106953832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).