3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid

C13H18BrNO4 — CID 102822850

IUPAC3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid
SMILESCOCCN(CCOC)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H18BrNO4/c1-18-5-3-15(4-6-19-2)12-8-10(13(16)17)7-11(14)9-12/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyBFNMNGRAODRDHH-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.25
Rot. Bonds8

About 3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid

3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid (PubChem CID 102822850) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid
PubChem CID102822850
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid
SMILESCOCCN(CCOC)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H18BrNO4/c1-18-5-3-15(4-6-19-2)12-8-10(13(16)17)7-11(14)9-12/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyBFNMNGRAODRDHH-UHFFFAOYSA-N
XLogP2.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
CID 102822811
3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid
CID 102822854
3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid
CID 102822921
3-bromo-5-[butyl(methyl)amino]benzoic acid
CID 102822651
methyl 3-bromo-5-(diethylamino)benzoate
CID 146473095
3-bromo-N,N-bis(2-methoxyethyl)aniline
CID 146003902
3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid
CID 102822866
3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103406961
3-bromo-5-(N,3-dimethylanilino)benzoic acid
CID 102822791
3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid
CID 102823254
3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid
CID 102823249
4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid
CID 18371335

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid (CID 102822850) is 3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid is COCCN(CCOC)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid?
The InChIKey is BFNMNGRAODRDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-18-5-3-15(4-6-19-2)12-8-10(13(16)17)7-11(14)9-12/h7-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid?
3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid has a molecular weight of 332.19 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid is sourced from PubChem (CID 102822850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).