ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate

C11H15BrN2O2 — CID 118176608

IUPACethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1ccc(Br)nc1
InChIInChI=1S/C11H15BrN2O2/c1-2-16-11(15)5-6-13-7-9-3-4-10(12)14-8-9/h3-4,8,13H,2,5-7H2,1H3
InChIKeyJUUHEQSRUONVST-UHFFFAOYSA-N
MW287.16 g/mol
LogP1.89
Rot. Bonds6

About ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate

ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate (PubChem CID 118176608) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate
PubChem CID118176608
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Nameethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1ccc(Br)nc1
InChIInChI=1S/C11H15BrN2O2/c1-2-16-11(15)5-6-13-7-9-3-4-10(12)14-8-9/h3-4,8,13H,2,5-7H2,1H3
InChIKeyJUUHEQSRUONVST-UHFFFAOYSA-N
XLogP1.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(6-methoxy-3-pyridinyl)methylamino]propanoate
CID 62989927
ethyl 3-[[6-(4-ethylphenoxy)-3-pyridinyl]methylamino]propanoate
CID 118176696
ethyl 3-[(2-methoxy-4-pyridinyl)methylamino]propanoate
CID 62990254
methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490
ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate
CID 102877449
ethyl 3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176672
ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate
CID 118176702
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate
CID 118176664
(6-bromo-3-pyridinyl)methylhydrazine
CID 53416663
ethyl 3-[[4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoate
CID 118176686

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate?
The IUPAC name of ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate (CID 118176608) is ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate?
The canonical SMILES for ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate is CCOC(=O)CCNCc1ccc(Br)nc1.
What is the InChIKey of ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate?
The InChIKey is JUUHEQSRUONVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-2-16-11(15)5-6-13-7-9-3-4-10(12)14-8-9/h3-4,8,13H,2,5-7H2,1H3.
What are the key properties of ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate?
ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate has a molecular weight of 287.16 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate is sourced from PubChem (CID 118176608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).