ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate

C12H15Br2NO3 — CID 60811348

IUPACethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1cc(Br)cc(Br)c1OC
InChIInChI=1S/C12H15Br2NO3/c1-3-18-11(16)7-15-6-8-4-9(13)5-10(14)12(8)17-2/h4-5,15H,3,6-7H2,1-2H3
InChIKeyGYQIIIBULNDBNX-UHFFFAOYSA-N
MW381.06 g/mol
LogP2.87
Rot. Bonds6

About ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate

ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate (PubChem CID 60811348) has the molecular formula C12H15Br2NO3 and a molecular weight of 381.06 g/mol. Its IUPAC name is ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate
PubChem CID60811348
Molecular FormulaC12H15Br2NO3
Molecular Weight381.06 g/mol
Exact Mass378.94
IUPAC Nameethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1cc(Br)cc(Br)c1OC
InChIInChI=1S/C12H15Br2NO3/c1-3-18-11(16)7-15-6-8-4-9(13)5-10(14)12(8)17-2/h4-5,15H,3,6-7H2,1-2H3
InChIKeyGYQIIIBULNDBNX-UHFFFAOYSA-N
XLogP2.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.06
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43224145
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17290053
ethyl 2-[(3,4,5-trimethoxyphenyl)methylamino]acetate
CID 23052527
ethyl 2-(3-bromo-2-methoxy-5-methylphenyl)acetate
CID 13360648
ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate
CID 115961358
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-difluoroethanamine
CID 115405637
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propane-1,2-diol
CID 66176532
[4-[[(3,5-dibromo-2-methoxyphenyl)methylamino]methyl]phenyl]methanol
CID 107230240
N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 47112268
ethyl 2-[(5-fluoro-2-methoxyphenyl)methylamino]acetate
CID 115257355
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
N-cyclopropyl-3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propanamide
CID 78977647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate?
The IUPAC name of ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate (CID 60811348) is ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate is CCOC(=O)CNCc1cc(Br)cc(Br)c1OC.
What is the InChIKey of ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate?
The InChIKey is GYQIIIBULNDBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3/c1-3-18-11(16)7-15-6-8-4-9(13)5-10(14)12(8)17-2/h4-5,15H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate?
ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate has a molecular weight of 381.06 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate is sourced from PubChem (CID 60811348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).