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

C15H21BrN2O2S — CID 106325557

IUPACmethyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCN2CCSCC2)c(Br)c1
InChIInChI=1S/C15H21BrN2O2S/c1-20-15(19)12-2-3-13(14(16)10-12)11-17-4-5-18-6-8-21-9-7-18/h2-3,10,17H,4-9,11H2,1H3
InChIKeyJEPKISUXWOBOLI-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.37
Rot. Bonds6

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

methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate (PubChem CID 106325557) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate
PubChem CID106325557
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Namemethyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCN2CCSCC2)c(Br)c1
InChIInChI=1S/C15H21BrN2O2S/c1-20-15(19)12-2-3-13(14(16)10-12)11-17-4-5-18-6-8-21-9-7-18/h2-3,10,17H,4-9,11H2,1H3
InChIKeyJEPKISUXWOBOLI-UHFFFAOYSA-N
XLogP2.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid
CID 106325988
methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate
CID 103006355
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate
CID 106174082
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate
CID 102766873
methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 102766837
methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate
CID 102766729
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate
CID 102766544

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate (CID 106325557) is methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate is COC(=O)c1ccc(CNCCN2CCSCC2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate?
The InChIKey is JEPKISUXWOBOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-20-15(19)12-2-3-13(14(16)10-12)11-17-4-5-18-6-8-21-9-7-18/h2-3,10,17H,4-9,11H2,1H3.
What are the key properties of methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate?
methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate has a molecular weight of 373.32 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate is sourced from PubChem (CID 106325557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).