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

C15H13Br2NO3 — CID 43774575

IUPAC2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid
SMILESCOc1c(Br)cc(Br)cc1CNc1ccccc1C(=O)O
InChIInChI=1S/C15H13Br2NO3/c1-21-14-9(6-10(16)7-12(14)17)8-18-13-5-3-2-4-11(13)15(19)20/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyFMUZOCKCKHQYJN-UHFFFAOYSA-N
MW415.08 g/mol
LogP4.53
Rot. Bonds5

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

2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid (PubChem CID 43774575) has the molecular formula C15H13Br2NO3 and a molecular weight of 415.08 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid
PubChem CID43774575
Molecular FormulaC15H13Br2NO3
Molecular Weight415.08 g/mol
Exact Mass412.93
IUPAC Name2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid
SMILESCOc1c(Br)cc(Br)cc1CNc1ccccc1C(=O)O
InChIInChI=1S/C15H13Br2NO3/c1-21-14-9(6-10(16)7-12(14)17)8-18-13-5-3-2-4-11(13)15(19)20/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyFMUZOCKCKHQYJN-UHFFFAOYSA-N
XLogP4.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.08
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 43763039
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059836
2-[(2-bromophenyl)methylamino]benzoic acid
CID 43139537
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-2-methylaniline
CID 63454694
2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid
CID 43774574
5-bromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 63456231
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
2-[(2-bromo-5-chlorophenyl)methylamino]benzoic acid
CID 66159480
2-chloro-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-methylaniline
CID 43772623
3,5-dibromo-2-methoxybenzoic acid
CID 643392
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-fluoro-2-methylaniline
CID 43764075
(2R)-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-phenylethanol
CID 103766342

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid (CID 43774575) is 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid is COc1c(Br)cc(Br)cc1CNc1ccccc1C(=O)O.
What is the InChIKey of 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid?
The InChIKey is FMUZOCKCKHQYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3/c1-21-14-9(6-10(16)7-12(14)17)8-18-13-5-3-2-4-11(13)15(19)20/h2-7,18H,8H2,1H3,(H,19,20).
What are the key properties of 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid?
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid has a molecular weight of 415.08 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 43774575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).