3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid

C14H19BrN2O3 — CID 103263574

IUPAC3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid
SMILESCCN(CC)C(=O)CNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-3-17(4-2)13(18)9-16-8-11-6-5-10(14(19)20)7-12(11)15/h5-7,16H,3-4,8-9H2,1-2H3,(H,19,20)
InChIKeyPVWGNZSCYPQFNY-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.11
Rot. Bonds7

About 3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid

3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid (PubChem CID 103263574) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid
PubChem CID103263574
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid
SMILESCCN(CC)C(=O)CNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-3-17(4-2)13(18)9-16-8-11-6-5-10(14(19)20)7-12(11)15/h5-7,16H,3-4,8-9H2,1-2H3,(H,19,20)
InChIKeyPVWGNZSCYPQFNY-UHFFFAOYSA-N
XLogP2.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
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2-[(2-chloro-4-methylphenyl)methylamino]-N,N-diethylacetamide
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid (CID 103263574) is 3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid is CCN(CC)C(=O)CNCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid?
The InChIKey is PVWGNZSCYPQFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-17(4-2)13(18)9-16-8-11-6-5-10(14(19)20)7-12(11)15/h5-7,16H,3-4,8-9H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid?
3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 103263574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).