methyl 2-bromo-3-(4-ethoxyanilino)propanoate

C12H16BrNO3 — CID 103231740

IUPACmethyl 2-bromo-3-(4-ethoxyanilino)propanoate
SMILESCCOc1ccc(NCC(Br)C(=O)OC)cc1
InChIInChI=1S/C12H16BrNO3/c1-3-17-10-6-4-9(5-7-10)14-8-11(13)12(15)16-2/h4-7,11,14H,3,8H2,1-2H3
InChIKeyOWDPETGSXNUTCK-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.43
Rot. Bonds6

About methyl 2-bromo-3-(4-ethoxyanilino)propanoate

methyl 2-bromo-3-(4-ethoxyanilino)propanoate (PubChem CID 103231740) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is methyl 2-bromo-3-(4-ethoxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4-ethoxyanilino)propanoate
PubChem CID103231740
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Namemethyl 2-bromo-3-(4-ethoxyanilino)propanoate
SMILESCCOc1ccc(NCC(Br)C(=O)OC)cc1
InChIInChI=1S/C12H16BrNO3/c1-3-17-10-6-4-9(5-7-10)14-8-11(13)12(15)16-2/h4-7,11,14H,3,8H2,1-2H3
InChIKeyOWDPETGSXNUTCK-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-ethoxyanilino)-2-methylpropanoate
CID 43538385
diethyl 2-[(4-ethoxyanilino)methyl]propanedioate
CID 10244822
methyl 2-bromo-3-(3,4-difluoroanilino)propanoate
CID 103234037
1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961932
methyl 2-bromo-3-(4-bromo-3-fluoroanilino)propanoate
CID 103252659
3-(4-ethoxyanilino)-2-methylpropanenitrile
CID 43245379
(2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol
CID 7230989
methyl 2-(4-ethoxyphenyl)-2-hydroxyacetate
CID 62214123
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
methyl 2-bromo-3-(4-methoxyphenoxy)propanoate
CID 81091606
ethyl 2-(4-ethoxyanilino)-2-oxoacetate
CID 2204010
N-(4-ethoxyphenyl)-2-hydrazinyl-2-oxoacetamide
CID 17349896

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(4-ethoxyanilino)propanoate?
The IUPAC name of methyl 2-bromo-3-(4-ethoxyanilino)propanoate (CID 103231740) is methyl 2-bromo-3-(4-ethoxyanilino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(4-ethoxyanilino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(4-ethoxyanilino)propanoate is CCOc1ccc(NCC(Br)C(=O)OC)cc1.
What is the InChIKey of methyl 2-bromo-3-(4-ethoxyanilino)propanoate?
The InChIKey is OWDPETGSXNUTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-3-17-10-6-4-9(5-7-10)14-8-11(13)12(15)16-2/h4-7,11,14H,3,8H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(4-ethoxyanilino)propanoate?
methyl 2-bromo-3-(4-ethoxyanilino)propanoate has a molecular weight of 302.17 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(4-ethoxyanilino)propanoate is sourced from PubChem (CID 103231740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).