3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid

C16H15Br2NO3 — CID 10202877

IUPAC3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid
SMILESNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C16H15Br2NO3/c17-13-7-10(4-5-15(20)21)8-14(18)16(13)22-9-11-2-1-3-12(19)6-11/h1-3,6-8H,4-5,9,19H2,(H,20,21)
InChIKeyUNNGIWGWNCAHFM-UHFFFAOYSA-N
MW429.11 g/mol
LogP4.39
Rot. Bonds6

About 3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid

3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid (PubChem CID 10202877) has the molecular formula C16H15Br2NO3 and a molecular weight of 429.11 g/mol. Its IUPAC name is 3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid
PubChem CID10202877
Molecular FormulaC16H15Br2NO3
Molecular Weight429.11 g/mol
Exact Mass426.94
IUPAC Name3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid
SMILESNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C16H15Br2NO3/c17-13-7-10(4-5-15(20)21)8-14(18)16(13)22-9-11-2-1-3-12(19)6-11/h1-3,6-8H,4-5,9,19H2,(H,20,21)
InChIKeyUNNGIWGWNCAHFM-UHFFFAOYSA-N
XLogP4.39
TPSA72.55 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 ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-Dibromo-4-{[3-(diethylamino)phenyl]methoxy}phenyl)propanoic acid
CID 23648096
3-(3,5-Dibromo-4-{[3-(ethylamino)phenyl]methoxy}phenyl)propanoic acid
CID 9825337
3-[3,5-Dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 11584327
(2S)-3-[3,5-dibromo-4-[[2-chloro-3-(methanesulfonamido)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 16041968
(2S)-3-[4-[(3-amino-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid
CID 16117943
3-[3,5-Dibromo-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 44124157
3-[4-[[3-Amino-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromophenyl]propanoic acid
CID 44124158
3-[3,5-Dibromo-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 44124395
3-[3,5-Dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid
CID 44124846
3-[3,5-Dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 44125095
Methyl 3-[4-(4,3-diamino-phenoxy)-3,5-dibromo-phenyl]-2-fluoro-propanoate
CID 57435275
Methyl 2-fluoro-3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]propanoate
CID 57435285

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid (CID 10202877) is 3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid is Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.
What is the InChIKey of 3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid?
The InChIKey is UNNGIWGWNCAHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO3/c17-13-7-10(4-5-15(20)21)8-14(18)16(13)22-9-11-2-1-3-12(19)6-11/h1-3,6-8H,4-5,9,19H2,(H,20,21).
What are the key properties of 3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid?
3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid has a molecular weight of 429.11 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-aminophenyl)methoxy]-3,5-dibromophenyl]propanoic acid is sourced from PubChem (CID 10202877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).