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

C16H16BrNO3 — CID 107282164

IUPAC2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(C(C)Nc2ccc(C(=O)O)c(Br)c2)cc1
InChIInChI=1S/C16H16BrNO3/c1-10(11-3-6-13(21-2)7-4-11)18-12-5-8-14(16(19)20)15(17)9-12/h3-10,18H,1-2H3,(H,19,20)
InChIKeySXOVYFGDJZAEQN-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.33
Rot. Bonds5

About 2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid

2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid (PubChem CID 107282164) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
PubChem CID107282164
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(C(C)Nc2ccc(C(=O)O)c(Br)c2)cc1
InChIInChI=1S/C16H16BrNO3/c1-10(11-3-6-13(21-2)7-4-11)18-12-5-8-14(16(19)20)15(17)9-12/h3-10,18H,1-2H3,(H,19,20)
InChIKeySXOVYFGDJZAEQN-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

2-amino-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 66195282
2-bromo-4-(1-phenylethylamino)benzoic acid
CID 107281678
2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43727966
2-chloro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43736310
2-bromo-4-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 60739114
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114
2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid
CID 50876855
2-methyl-4-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 81281867
2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 107281803
2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 107282258
[3-[1-(4-methoxyphenyl)ethylamino]phenyl]urea
CID 43744617
4-[1-(4-methoxyphenyl)ethylamino]-6-methylpyridine-3-carboxylic acid
CID 81244192

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
The IUPAC name of 2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid (CID 107282164) is 2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
The canonical SMILES for 2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid is COc1ccc(C(C)Nc2ccc(C(=O)O)c(Br)c2)cc1.
What is the InChIKey of 2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
The InChIKey is SXOVYFGDJZAEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-10(11-3-6-13(21-2)7-4-11)18-12-5-8-14(16(19)20)15(17)9-12/h3-10,18H,1-2H3,(H,19,20).
What are the key properties of 2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid?
2-bromo-4-[1-(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 2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 107282164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).