3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid

C13H16BrNO3 — CID 70093082

IUPAC3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid
SMILESO=C(O)c1ccc(CCN2CCOCC2)c(Br)c1
InChIInChI=1S/C13H16BrNO3/c14-12-9-11(13(16)17)2-1-10(12)3-4-15-5-7-18-8-6-15/h1-2,9H,3-8H2,(H,16,17)
InChIKeyVDKOXXRHAGYEKO-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.02
Rot. Bonds4

About 3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid

3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid (PubChem CID 70093082) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid
PubChem CID70093082
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid
SMILESO=C(O)c1ccc(CCN2CCOCC2)c(Br)c1
InChIInChI=1S/C13H16BrNO3/c14-12-9-11(13(16)17)2-1-10(12)3-4-15-5-7-18-8-6-15/h1-2,9H,3-8H2,(H,16,17)
InChIKeyVDKOXXRHAGYEKO-UHFFFAOYSA-N
XLogP2.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid
CID 103237317
2-[2-(1,3-oxazolidin-3-yl)ethyl]terephthalic acid
CID 175359062
3-bromo-4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzoic acid
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3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
3-bromo-4-(morpholin-4-ylamino)benzoic acid
CID 83023916
3-(2-morpholin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 117140382
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
3-bromo-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 103706316
3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid
CID 106325988
2,3-diamino-4-(2-morpholin-4-ylethyl)benzamide
CID 18937435
3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
CID 102768228

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid?
The IUPAC name of 3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid (CID 70093082) is 3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid is O=C(O)c1ccc(CCN2CCOCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid?
The InChIKey is VDKOXXRHAGYEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-12-9-11(13(16)17)2-1-10(12)3-4-15-5-7-18-8-6-15/h1-2,9H,3-8H2,(H,16,17).
What are the key properties of 3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid?
3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid is sourced from PubChem (CID 70093082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).