ethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate

C15H22BrFN2O2 — CID 62913155

IUPACethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate
SMILESCCOC(=O)C(C)(NCCN(C)C)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H22BrFN2O2/c1-5-21-14(20)15(2,18-8-9-19(3)4)11-6-7-13(17)12(16)10-11/h6-7,10,18H,5,8-9H2,1-4H3
InChIKeyVAXYGBVLQFOMBZ-UHFFFAOYSA-N
MW361.26 g/mol
LogP2.52
Rot. Bonds7

About ethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate

ethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate (PubChem CID 62913155) has the molecular formula C15H22BrFN2O2 and a molecular weight of 361.26 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate
PubChem CID62913155
Molecular FormulaC15H22BrFN2O2
Molecular Weight361.26 g/mol
Exact Mass360.08
IUPAC Nameethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate
SMILESCCOC(=O)C(C)(NCCN(C)C)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H22BrFN2O2/c1-5-21-14(20)15(2,18-8-9-19(3)4)11-6-7-13(17)12(16)10-11/h6-7,10,18H,5,8-9H2,1-4H3
InChIKeyVAXYGBVLQFOMBZ-UHFFFAOYSA-N
XLogP2.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate?
The IUPAC name of ethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate (CID 62913155) is ethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate.
What is the SMILES notation for ethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate?
The canonical SMILES for ethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate is CCOC(=O)C(C)(NCCN(C)C)c1ccc(F)c(Br)c1.
What is the InChIKey of ethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate?
The InChIKey is VAXYGBVLQFOMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2O2/c1-5-21-14(20)15(2,18-8-9-19(3)4)11-6-7-13(17)12(16)10-11/h6-7,10,18H,5,8-9H2,1-4H3.
What are the key properties of ethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate?
ethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate has a molecular weight of 361.26 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate is sourced from PubChem (CID 62913155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).