2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid

C15H14BrNO4 — CID 107077092

IUPAC2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid
SMILESNc1ccc(OCCOc2ccc(Br)cc2)cc1C(=O)O
InChIInChI=1S/C15H14BrNO4/c16-10-1-3-11(4-2-10)20-7-8-21-12-5-6-14(17)13(9-12)15(18)19/h1-6,9H,7-8,17H2,(H,18,19)
InChIKeyNTBZQXOIDHPAHD-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.19
Rot. Bonds6

About 2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid

2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid (PubChem CID 107077092) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid
PubChem CID107077092
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid
SMILESNc1ccc(OCCOc2ccc(Br)cc2)cc1C(=O)O
InChIInChI=1S/C15H14BrNO4/c16-10-1-3-11(4-2-10)20-7-8-21-12-5-6-14(17)13(9-12)15(18)19/h1-6,9H,7-8,17H2,(H,18,19)
InChIKeyNTBZQXOIDHPAHD-UHFFFAOYSA-N
XLogP3.19
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
2-amino-5-[(4-bromophenyl)methoxy]benzoic acid
CID 82824687
2-amino-5-propoxybenzoic acid
CID 12719187
2-amino-5-heptoxybenzoic acid
CID 54888058
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-[2-(4-bromophenoxy)ethoxy]-2-chloroaniline
CID 62112283
2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539
2-amino-5-[(4-bromo-2-chlorophenyl)methoxy]benzoic acid
CID 107077061
2-amino-5-prop-2-enoxybenzoic acid
CID 57155191
2-amino-5-(2-cyclobutylethoxy)benzoic acid
CID 106203443
2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 153491025
2-methyl-5-(2-phenoxyethoxy)benzoic acid
CID 59058014

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid?
The IUPAC name of 2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid (CID 107077092) is 2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid?
The canonical SMILES for 2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid is Nc1ccc(OCCOc2ccc(Br)cc2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid?
The InChIKey is NTBZQXOIDHPAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c16-10-1-3-11(4-2-10)20-7-8-21-12-5-6-14(17)13(9-12)15(18)19/h1-6,9H,7-8,17H2,(H,18,19).
What are the key properties of 2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid?
2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid has a molecular weight of 352.18 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 107077092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).