3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid

C14H19BrN2O2S — CID 106325988

IUPAC3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCN2CCSCC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2S/c15-13-9-11(14(18)19)1-2-12(13)10-16-3-4-17-5-7-20-8-6-17/h1-2,9,16H,3-8,10H2,(H,18,19)
InChIKeyODWZERZWDOVSAI-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.29
Rot. Bonds6

About 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid

3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid (PubChem CID 106325988) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid
PubChem CID106325988
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCN2CCSCC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2S/c15-13-9-11(14(18)19)1-2-12(13)10-16-3-4-17-5-7-20-8-6-17/h1-2,9,16H,3-8,10H2,(H,18,19)
InChIKeyODWZERZWDOVSAI-UHFFFAOYSA-N
XLogP2.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate
CID 106325557
3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid
CID 103237317
3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid
CID 107297022
3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid
CID 103235545
3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
CID 103240248
3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
CID 106004214
2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid
CID 106324613
4-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325856
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
CID 103268484
3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
CID 103268187

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid (CID 106325988) is 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCCN2CCSCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid?
The InChIKey is ODWZERZWDOVSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c15-13-9-11(14(18)19)1-2-12(13)10-16-3-4-17-5-7-20-8-6-17/h1-2,9,16H,3-8,10H2,(H,18,19).
What are the key properties of 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid?
3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid has a molecular weight of 359.29 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid is sourced from PubChem (CID 106325988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).