ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate

C14H17Br2NO3 — CID 107743418

IUPACethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(CNC2CC2)cc1Br
InChIInChI=1S/C14H17Br2NO3/c1-2-19-13(18)8-20-14-11(15)5-9(6-12(14)16)7-17-10-3-4-10/h5-6,10,17H,2-4,7-8H2,1H3
InChIKeyPZRNVAXPUAMGOI-UHFFFAOYSA-N
MW407.10 g/mol
LogP3.41
Rot. Bonds7

About ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate

ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate (PubChem CID 107743418) has the molecular formula C14H17Br2NO3 and a molecular weight of 407.10 g/mol. Its IUPAC name is ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
PubChem CID107743418
Molecular FormulaC14H17Br2NO3
Molecular Weight407.10 g/mol
Exact Mass404.96
IUPAC Nameethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(CNC2CC2)cc1Br
InChIInChI=1S/C14H17Br2NO3/c1-2-19-13(18)8-20-14-11(15)5-9(6-12(14)16)7-17-10-3-4-10/h5-6,10,17H,2-4,7-8H2,1H3
InChIKeyPZRNVAXPUAMGOI-UHFFFAOYSA-N
XLogP3.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.10
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743288
ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 63046576
ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate
CID 107742173
4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62319975
3-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]-2-methylpropanamide
CID 107743597
methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate
CID 107743136
N-[[3,5-dibromo-4-(3-chloro-2-methylprop-2-enoxy)phenyl]methyl]cyclopropanamine
CID 106437185
methyl 2-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]acetate
CID 60880238
ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate
CID 107739477
3-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]-N-ethylpropanamide
CID 107743568
2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]ethanol
CID 107743238
2-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 43622417

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate (CID 107743418) is ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(CNC2CC2)cc1Br.
What is the InChIKey of ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate?
The InChIKey is PZRNVAXPUAMGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO3/c1-2-19-13(18)8-20-14-11(15)5-9(6-12(14)16)7-17-10-3-4-10/h5-6,10,17H,2-4,7-8H2,1H3.
What are the key properties of ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate?
ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate has a molecular weight of 407.10 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate is sourced from PubChem (CID 107743418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).