ethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate

C12H17BrN2O2 — CID 115899127

IUPACethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)c1cc(C)c(Br)cn1
InChIInChI=1S/C12H17BrN2O2/c1-4-17-12(16)5-6-15(3)11-7-9(2)10(13)8-14-11/h7-8H,4-6H2,1-3H3
InChIKeyUJLFQZUVVPTWEW-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.54
Rot. Bonds5

About ethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate

ethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate (PubChem CID 115899127) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is ethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate
PubChem CID115899127
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Nameethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)c1cc(C)c(Br)cn1
InChIInChI=1S/C12H17BrN2O2/c1-4-17-12(16)5-6-15(3)11-7-9(2)10(13)8-14-11/h7-8H,4-6H2,1-3H3
InChIKeyUJLFQZUVVPTWEW-UHFFFAOYSA-N
XLogP2.54
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate?
The IUPAC name of ethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate (CID 115899127) is ethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate is CCOC(=O)CCN(C)c1cc(C)c(Br)cn1.
What is the InChIKey of ethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate?
The InChIKey is UJLFQZUVVPTWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-4-17-12(16)5-6-15(3)11-7-9(2)10(13)8-14-11/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate?
ethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate has a molecular weight of 301.18 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate is sourced from PubChem (CID 115899127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).