4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid

C16H16BrNO3 — CID 43774326

IUPAC4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(C(C)Nc2ccc(C(=O)O)cc2)cc1Br
InChIInChI=1S/C16H16BrNO3/c1-10(12-5-8-15(21-2)14(17)9-12)18-13-6-3-11(4-7-13)16(19)20/h3-10,18H,1-2H3,(H,19,20)
InChIKeyPVGQUHLRUKBFFP-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.33
Rot. Bonds5

About 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid

4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid (PubChem CID 43774326) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid
PubChem CID43774326
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(C(C)Nc2ccc(C(=O)O)cc2)cc1Br
InChIInChI=1S/C16H16BrNO3/c1-10(12-5-8-15(21-2)14(17)9-12)18-13-6-3-11(4-7-13)16(19)20/h3-10,18H,1-2H3,(H,19,20)
InChIKeyPVGQUHLRUKBFFP-UHFFFAOYSA-N
XLogP4.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
CID 43139175
N-[1-(3-bromo-4-methoxyphenyl)ethyl]aniline
CID 43756086
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,5-dimethylaniline
CID 43763980
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid
CID 107705412
methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774296
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 8962855
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43772388
4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide
CID 9001487
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide
CID 115574026
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid?
The IUPAC name of 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid (CID 43774326) is 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid?
The canonical SMILES for 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid is COc1ccc(C(C)Nc2ccc(C(=O)O)cc2)cc1Br.
What is the InChIKey of 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid?
The InChIKey is PVGQUHLRUKBFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-10(12-5-8-15(21-2)14(17)9-12)18-13-6-3-11(4-7-13)16(19)20/h3-10,18H,1-2H3,(H,19,20).
What are the key properties of 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid?
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid has a molecular weight of 350.21 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43774326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).