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

C13H18BrNO2 — CID 107281883

IUPAC2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
SMILESCCN(CC(C)C)c1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-4-15(8-9(2)3)10-5-6-11(13(16)17)12(14)7-10/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyKBPZQKXIADBGHS-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.63
Rot. Bonds5

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

2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid (PubChem CID 107281883) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
PubChem CID107281883
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
SMILESCCN(CC(C)C)c1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-4-15(8-9(2)3)10-5-6-11(13(16)17)12(14)7-10/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyKBPZQKXIADBGHS-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

2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid
CID 107282175
4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
CID 113419617
2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide
CID 107277610
3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 82800459
4-(diethylamino)-2-(3-methylbutyl)benzoic acid
CID 18401314
2-[ethyl(2-methylpropyl)amino]-4-methylbenzoic acid
CID 55107941
4-[bis(2-methylpropyl)amino]-2-bromo-N'-hydroxybenzenecarboximidamide
CID 107278596
ethyl 2-amino-5-[ethyl(2-methylpropyl)amino]benzoate
CID 61307468
5-[ethyl(2-methylpropyl)amino]pyridine-2-carboxylic acid
CID 115490768
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone
CID 55132067
2-[ethyl(2-methylpropyl)amino]-6-methylpyridine-3-carboxylic acid
CID 62701818

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid?
The IUPAC name of 2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid (CID 107281883) is 2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid is CCN(CC(C)C)c1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid?
The InChIKey is KBPZQKXIADBGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-15(8-9(2)3)10-5-6-11(13(16)17)12(14)7-10/h5-7,9H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid?
2-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 2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 107281883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).