2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol

C15H15Br2NO2 — CID 107597660

IUPAC2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C(C)Nc2c(Br)cccc2Br)c1
InChIInChI=1S/C15H15Br2NO2/c1-9(11-8-10(20-2)6-7-14(11)19)18-15-12(16)4-3-5-13(15)17/h3-9,18-19H,1-2H3
InChIKeyDXWLKHPJMOLSSM-UHFFFAOYSA-N
MW401.10 g/mol
LogP5.10
Rot. Bonds4

About 2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol

2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol (PubChem CID 107597660) has the molecular formula C15H15Br2NO2 and a molecular weight of 401.10 g/mol. Its IUPAC name is 2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol
PubChem CID107597660
Molecular FormulaC15H15Br2NO2
Molecular Weight401.10 g/mol
Exact Mass398.95
IUPAC Name2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C(C)Nc2c(Br)cccc2Br)c1
InChIInChI=1S/C15H15Br2NO2/c1-9(11-8-10(20-2)6-7-14(11)19)18-15-12(16)4-3-5-13(15)17/h3-9,18-19H,1-2H3
InChIKeyDXWLKHPJMOLSSM-UHFFFAOYSA-N
XLogP5.10
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.10
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-chloro-6-methylanilino)ethyl]-4-methoxyphenol
CID 66252042
2-[1-(2,6-dibromoanilino)ethyl]phenol
CID 107597669
2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol
CID 107609953
2-[1-(hydroxyamino)ethyl]-4-methoxyphenol
CID 82685754
2-[1-(3,4-dimethylanilino)ethyl]-4-methoxyphenol
CID 43194154
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol
CID 61167159
2-[1-(1H-indazol-7-ylamino)ethyl]-4-methoxyphenol
CID 43730963
(2-hydroxy-5-methoxyphenyl)methanediol
CID 69473075
4-methoxy-2-[1-(2,2,2-trifluoroethoxyamino)ethyl]phenol
CID 82712637
2,4,6-tribromo-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43773626
2-[1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]ethyl]-4-methoxyphenol
CID 81368438
4-methoxy-2-[1-(prop-2-ynylamino)ethyl]phenol
CID 43189507

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol?
The IUPAC name of 2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol (CID 107597660) is 2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol?
The canonical SMILES for 2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol is COc1ccc(O)c(C(C)Nc2c(Br)cccc2Br)c1.
What is the InChIKey of 2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol?
The InChIKey is DXWLKHPJMOLSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2NO2/c1-9(11-8-10(20-2)6-7-14(11)19)18-15-12(16)4-3-5-13(15)17/h3-9,18-19H,1-2H3.
What are the key properties of 2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol?
2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol has a molecular weight of 401.10 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol is sourced from PubChem (CID 107597660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).