2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid

C16H15Br2NO3 — CID 69246244

IUPAC2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid
SMILESCNc1cccc(COc2c(Br)cc(CC(=O)O)cc2Br)c1
InChIInChI=1S/C16H15Br2NO3/c1-19-12-4-2-3-10(5-12)9-22-16-13(17)6-11(7-14(16)18)8-15(20)21/h2-7,19H,8-9H2,1H3,(H,20,21)
InChIKeyXCLMPTIRXZXRHC-UHFFFAOYSA-N
MW429.11 g/mol
LogP4.46
Rot. Bonds6

About 2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid (PubChem CID 69246244) has the molecular formula C16H15Br2NO3 and a molecular weight of 429.11 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid
PubChem CID69246244
Molecular FormulaC16H15Br2NO3
Molecular Weight429.11 g/mol
Exact Mass426.94
IUPAC Name2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid
SMILESCNc1cccc(COc2c(Br)cc(CC(=O)O)cc2Br)c1
InChIInChI=1S/C16H15Br2NO3/c1-19-12-4-2-3-10(5-12)9-22-16-13(17)6-11(7-14(16)18)8-15(20)21/h2-7,19H,8-9H2,1H3,(H,20,21)
InChIKeyXCLMPTIRXZXRHC-UHFFFAOYSA-N
XLogP4.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.11
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 91504508
2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid
CID 69244093
2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246046
2-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid
CID 173183157
3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
CID 69014678
2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69242740
3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10113366
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
3-[3,5-dibromo-4-[[2-fluoro-3-(methylamino)phenyl]methoxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[[2-fluoro-3-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 157285923
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69244818
2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid
CID 87883313

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid (CID 69246244) is 2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid is CNc1cccc(COc2c(Br)cc(CC(=O)O)cc2Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is XCLMPTIRXZXRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO3/c1-19-12-4-2-3-10(5-12)9-22-16-13(17)6-11(7-14(16)18)8-15(20)21/h2-7,19H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 429.11 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 69246244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).