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

C12H16BrNO3 — CID 102822921

IUPAC3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid
SMILESCOCCCN(C)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C12H16BrNO3/c1-14(4-3-5-17-2)11-7-9(12(15)16)6-10(13)8-11/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyXHDIEDDKEQAPHJ-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.62
Rot. Bonds6

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

3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid (PubChem CID 102822921) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid
PubChem CID102822921
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid
SMILESCOCCCN(C)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C12H16BrNO3/c1-14(4-3-5-17-2)11-7-9(12(15)16)6-10(13)8-11/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyXHDIEDDKEQAPHJ-UHFFFAOYSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid
CID 102822854
3-bromo-5-[butyl(methyl)amino]benzoic acid
CID 102822651
3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
CID 102822811
3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid
CID 102822850
3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid
CID 102822866
3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid
CID 102823254
3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid
CID 102823249
3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 102822872
2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63008083
4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid
CID 14882909
3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103406961
1-[3-bromo-4-[3-methoxypropyl(methyl)amino]phenyl]ethanone
CID 55141074

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid (CID 102822921) is 3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid is COCCCN(C)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid?
The InChIKey is XHDIEDDKEQAPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-14(4-3-5-17-2)11-7-9(12(15)16)6-10(13)8-11/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid?
3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid is sourced from PubChem (CID 102822921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).