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

C16H15Br2NO4 — CID 17059836

IUPAC3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1cc(Br)cc(Br)c1OC
InChIInChI=1S/C16H15Br2NO4/c1-22-14-4-3-9(16(20)21)6-13(14)19-8-10-5-11(17)7-12(18)15(10)23-2/h3-7,19H,8H2,1-2H3,(H,20,21)
InChIKeyZDXWDQXHAMHKKH-UHFFFAOYSA-N
MW445.11 g/mol
LogP4.54
Rot. Bonds6

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

3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid (PubChem CID 17059836) has the molecular formula C16H15Br2NO4 and a molecular weight of 445.11 g/mol. Its IUPAC name is 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid
PubChem CID17059836
Molecular FormulaC16H15Br2NO4
Molecular Weight445.11 g/mol
Exact Mass442.94
IUPAC Name3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1cc(Br)cc(Br)c1OC
InChIInChI=1S/C16H15Br2NO4/c1-22-14-4-3-9(16(20)21)6-13(14)19-8-10-5-11(17)7-12(18)15(10)23-2/h3-7,19H,8H2,1-2H3,(H,20,21)
InChIKeyZDXWDQXHAMHKKH-UHFFFAOYSA-N
XLogP4.54
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.11
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 63456231
3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid
CID 17058751
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid
CID 43774575
3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid
CID 63743460
3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742283
3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid
CID 63742453
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742467
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66543128
3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058773
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43775873
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid (CID 17059836) is 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1cc(Br)cc(Br)c1OC.
What is the InChIKey of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid?
The InChIKey is ZDXWDQXHAMHKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO4/c1-22-14-4-3-9(16(20)21)6-13(14)19-8-10-5-11(17)7-12(18)15(10)23-2/h3-7,19H,8H2,1-2H3,(H,20,21).
What are the key properties of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid?
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid has a molecular weight of 445.11 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 17059836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).