3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid

C14H20BrNO4 — CID 102822811

IUPAC3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
SMILESCOCCCN(CCOC)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H20BrNO4/c1-19-6-3-4-16(5-7-20-2)13-9-11(14(17)18)8-12(15)10-13/h8-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyPORYNFALKQBTKT-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.64
Rot. Bonds9

About 3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid

3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid (PubChem CID 102822811) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
PubChem CID102822811
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Name3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
SMILESCOCCCN(CCOC)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H20BrNO4/c1-19-6-3-4-16(5-7-20-2)13-9-11(14(17)18)8-12(15)10-13/h8-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyPORYNFALKQBTKT-UHFFFAOYSA-N
XLogP2.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid
CID 102822850
3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid
CID 102822921
3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid
CID 102822854
3-bromo-5-[butyl(methyl)amino]benzoic acid
CID 102822651
6-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-3-carboxylic acid
CID 55137664
3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103406961
methyl 3-bromo-5-(diethylamino)benzoate
CID 146473095
3-bromo-N,N-bis(2-methoxyethyl)aniline
CID 146003902
4-methoxy-2-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
CID 81300936
3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid
CID 102822866
3-bromo-5-(N,3-dimethylanilino)benzoic acid
CID 102822791
3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid
CID 102823249

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid (CID 102822811) is 3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid is COCCCN(CCOC)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid?
The InChIKey is PORYNFALKQBTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-19-6-3-4-16(5-7-20-2)13-9-11(14(17)18)8-12(15)10-13/h8-10H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid?
3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid has a molecular weight of 346.22 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid is sourced from PubChem (CID 102822811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).