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

C13H15Br2NO3 — CID 107743288

IUPACmethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Br)cc(CNC2CC2)cc1Br
InChIInChI=1S/C13H15Br2NO3/c1-18-12(17)7-19-13-10(14)4-8(5-11(13)15)6-16-9-2-3-9/h4-5,9,16H,2-3,6-7H2,1H3
InChIKeyWZXCKTKTVOOXIO-UHFFFAOYSA-N
MW393.08 g/mol
LogP3.02
Rot. Bonds6

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

methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate (PubChem CID 107743288) has the molecular formula C13H15Br2NO3 and a molecular weight of 393.08 g/mol. Its IUPAC name is methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
PubChem CID107743288
Molecular FormulaC13H15Br2NO3
Molecular Weight393.08 g/mol
Exact Mass390.94
IUPAC Namemethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Br)cc(CNC2CC2)cc1Br
InChIInChI=1S/C13H15Br2NO3/c1-18-12(17)7-19-13-10(14)4-8(5-11(13)15)6-16-9-2-3-9/h4-5,9,16H,2-3,6-7H2,1H3
InChIKeyWZXCKTKTVOOXIO-UHFFFAOYSA-N
XLogP3.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.08
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743418
methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate
CID 107743136
methyl 2-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]acetate
CID 60880238
N-[[3,5-dibromo-4-(3-chloro-2-methylprop-2-enoxy)phenyl]methyl]cyclopropanamine
CID 106437185
2-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 43622417
3-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]-2-methylpropanamide
CID 107743597
2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]ethanol
CID 107743238
methyl 2-[4-[(cyclopropylamino)methyl]-2-methoxyphenoxy]acetate
CID 60881875
3-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]-N-ethylpropanamide
CID 107743568
N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine
CID 29223558
methyl 2-[4-[[(3-carbamoylcyclohexyl)amino]methyl]-2,6-dimethylphenoxy]acetate
CID 119137541
4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62319975

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate (CID 107743288) is methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate is COC(=O)COc1c(Br)cc(CNC2CC2)cc1Br.
What is the InChIKey of methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate?
The InChIKey is WZXCKTKTVOOXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3/c1-18-12(17)7-19-13-10(14)4-8(5-11(13)15)6-16-9-2-3-9/h4-5,9,16H,2-3,6-7H2,1H3.
What are the key properties of methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate?
methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate has a molecular weight of 393.08 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate is sourced from PubChem (CID 107743288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).