methyl 2-(4-bromo-2-ethoxyanilino)propanoate

C12H16BrNO3 — CID 175074340

IUPACmethyl 2-(4-bromo-2-ethoxyanilino)propanoate
SMILESCCOc1cc(Br)ccc1NC(C)C(=O)OC
InChIInChI=1S/C12H16BrNO3/c1-4-17-11-7-9(13)5-6-10(11)14-8(2)12(15)16-3/h5-8,14H,4H2,1-3H3
InChIKeyPYYIMIXMGBZGER-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.82
Rot. Bonds5

About methyl 2-(4-bromo-2-ethoxyanilino)propanoate

methyl 2-(4-bromo-2-ethoxyanilino)propanoate (PubChem CID 175074340) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-ethoxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-ethoxyanilino)propanoate
PubChem CID175074340
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Namemethyl 2-(4-bromo-2-ethoxyanilino)propanoate
SMILESCCOc1cc(Br)ccc1NC(C)C(=O)OC
InChIInChI=1S/C12H16BrNO3/c1-4-17-11-7-9(13)5-6-10(11)14-8(2)12(15)16-3/h5-8,14H,4H2,1-3H3
InChIKeyPYYIMIXMGBZGER-UHFFFAOYSA-N
XLogP2.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

methyl 2-(4-bromo-2-ethylanilino)propanoate
CID 81291826
(4-bromo-2-ethoxyphenyl)thiourea
CID 169357041
N-(2,4-dibromophenyl)-2-(4-ethoxy-3-methoxyanilino)propanamide
CID 22108972
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
(2S)-2-(2-ethoxyanilino)propanoic acid
CID 40788292
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline
CID 82964942
(1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide
CID 175735130
3-amino-N-(4-bromo-2-ethoxyphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119812502
N-(4-bromo-2-ethoxyphenyl)-2-pyrrolidin-2-ylacetamide
CID 119812519
methyl (2R)-2-(2,4-dimethylanilino)propanoate
CID 94188227
methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate
CID 114890050
methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-ethoxyanilino)propanoate?
The IUPAC name of methyl 2-(4-bromo-2-ethoxyanilino)propanoate (CID 175074340) is methyl 2-(4-bromo-2-ethoxyanilino)propanoate.
What is the SMILES notation for methyl 2-(4-bromo-2-ethoxyanilino)propanoate?
The canonical SMILES for methyl 2-(4-bromo-2-ethoxyanilino)propanoate is CCOc1cc(Br)ccc1NC(C)C(=O)OC.
What is the InChIKey of methyl 2-(4-bromo-2-ethoxyanilino)propanoate?
The InChIKey is PYYIMIXMGBZGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-4-17-11-7-9(13)5-6-10(11)14-8(2)12(15)16-3/h5-8,14H,4H2,1-3H3.
What are the key properties of methyl 2-(4-bromo-2-ethoxyanilino)propanoate?
methyl 2-(4-bromo-2-ethoxyanilino)propanoate has a molecular weight of 302.17 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-ethoxyanilino)propanoate is sourced from PubChem (CID 175074340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).