3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid

C13H17BrN2O3 — CID 102767267

IUPAC3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid
SMILESCCNC(=O)CN(C)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H17BrN2O3/c1-3-15-12(17)8-16(2)7-10-5-4-9(13(18)19)6-11(10)14/h4-6H,3,7-8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyLDLQWTMCZJOTSM-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.72
Rot. Bonds6

About 3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid

3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid (PubChem CID 102767267) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid
PubChem CID102767267
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid
SMILESCCNC(=O)CN(C)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H17BrN2O3/c1-3-15-12(17)8-16(2)7-10-5-4-9(13(18)19)6-11(10)14/h4-6H,3,7-8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyLDLQWTMCZJOTSM-UHFFFAOYSA-N
XLogP1.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 102767199
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4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid
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3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid
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3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 102767285
3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 102767025
2-[(2-aminophenyl)methyl-methylamino]-N-ethylacetamide
CID 43458547
N-ethyl-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 78791355
methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
CID 145134119
3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
CID 81152000
2-[(2-amino-5-chlorophenyl)methyl-methylamino]-N-ethylacetamide
CID 79582319

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid (CID 102767267) is 3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid is CCNC(=O)CN(C)Cc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid?
The InChIKey is LDLQWTMCZJOTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-15-12(17)8-16(2)7-10-5-4-9(13(18)19)6-11(10)14/h4-6H,3,7-8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid?
3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid has a molecular weight of 329.19 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 102767267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).