3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid

C13H18BrNO2 — CID 82800459

IUPAC3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
SMILESCCN(CC(C)C)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H18BrNO2/c1-4-15(8-9(2)3)12-6-5-10(13(16)17)7-11(12)14/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyMUGBPUFCCXNEFU-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.63
Rot. Bonds5

About 3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid

3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid (PubChem CID 82800459) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
PubChem CID82800459
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
SMILESCCN(CC(C)C)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H18BrNO2/c1-4-15(8-9(2)3)12-6-5-10(13(16)17)7-11(12)14/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyMUGBPUFCCXNEFU-UHFFFAOYSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone
CID 55132067
3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
CID 82798469
2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
CID 82797152
2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 107281883
2-(2-bromo-4-carbamoyl-N-ethylanilino)acetic acid
CID 82798099
1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone
CID 62908808
2-[ethyl(2-methylpropyl)amino]-4-methylbenzoic acid
CID 55107941
3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
CID 55003908
2-amino-6-[ethyl(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 83215018
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 82804039
1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone
CID 62907787
3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid
CID 82800688

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid (CID 82800459) is 3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid is CCN(CC(C)C)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid?
The InChIKey is MUGBPUFCCXNEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-15(8-9(2)3)12-6-5-10(13(16)17)7-11(12)14/h5-7,9H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid?
3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 82800459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).