ethyl 3-(5-bromo-2-methoxyanilino)propanoate

C12H16BrNO3 — CID 54968019

IUPACethyl 3-(5-bromo-2-methoxyanilino)propanoate
SMILESCCOC(=O)CCNc1cc(Br)ccc1OC
InChIInChI=1S/C12H16BrNO3/c1-3-17-12(15)6-7-14-10-8-9(13)4-5-11(10)16-2/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyFCAASDWKBUUCCK-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.82
Rot. Bonds6

About ethyl 3-(5-bromo-2-methoxyanilino)propanoate

ethyl 3-(5-bromo-2-methoxyanilino)propanoate (PubChem CID 54968019) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is ethyl 3-(5-bromo-2-methoxyanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-2-methoxyanilino)propanoate
PubChem CID54968019
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Nameethyl 3-(5-bromo-2-methoxyanilino)propanoate
SMILESCCOC(=O)CCNc1cc(Br)ccc1OC
InChIInChI=1S/C12H16BrNO3/c1-3-17-12(15)6-7-14-10-8-9(13)4-5-11(10)16-2/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyFCAASDWKBUUCCK-UHFFFAOYSA-N
XLogP2.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate
CID 3787204
ethyl 3-(2,4-dimethoxyanilino)propanoate
CID 23052898
ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
CID 60792217
ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate
CID 163273206
ethyl 3-[(5-methoxy-2-methyl-4-pyridinyl)amino]propanoate
CID 106660444
ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate
CID 76930220
ethyl 3-(3-chloro-4-methoxyanilino)propanoate
CID 43174181
ethyl 2-(5-bromo-2-methylanilino)acetate
CID 43806067
N-(4-bromo-2-methylphenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 109040066
ethyl 4-(4-bromo-2-carbamoylanilino)butanoate
CID 114890139
N-(5-bromo-2-methoxyphenyl)-2-oxoacetamide
CID 12532225
ethyl 2-(2,5-dimethoxyanilino)acetate
CID 28576005

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-2-methoxyanilino)propanoate?
The IUPAC name of ethyl 3-(5-bromo-2-methoxyanilino)propanoate (CID 54968019) is ethyl 3-(5-bromo-2-methoxyanilino)propanoate.
What is the SMILES notation for ethyl 3-(5-bromo-2-methoxyanilino)propanoate?
The canonical SMILES for ethyl 3-(5-bromo-2-methoxyanilino)propanoate is CCOC(=O)CCNc1cc(Br)ccc1OC.
What is the InChIKey of ethyl 3-(5-bromo-2-methoxyanilino)propanoate?
The InChIKey is FCAASDWKBUUCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-3-17-12(15)6-7-14-10-8-9(13)4-5-11(10)16-2/h4-5,8,14H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-(5-bromo-2-methoxyanilino)propanoate?
ethyl 3-(5-bromo-2-methoxyanilino)propanoate has a molecular weight of 302.17 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-2-methoxyanilino)propanoate is sourced from PubChem (CID 54968019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).