methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate

C13H17Br2NO3 — CID 107740004

IUPACmethyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate
SMILESCCC(N)Cc1cc(Br)c(OCC(=O)OC)c(Br)c1
InChIInChI=1S/C13H17Br2NO3/c1-3-9(16)4-8-5-10(14)13(11(15)6-8)19-7-12(17)18-2/h5-6,9H,3-4,7,16H2,1-2H3
InChIKeyGRSKPCWUQZPYHD-UHFFFAOYSA-N
MW395.09 g/mol
LogP3.04
Rot. Bonds6

About methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate

methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate (PubChem CID 107740004) has the molecular formula C13H17Br2NO3 and a molecular weight of 395.09 g/mol. Its IUPAC name is methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate
PubChem CID107740004
Molecular FormulaC13H17Br2NO3
Molecular Weight395.09 g/mol
Exact Mass392.96
IUPAC Namemethyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate
SMILESCCC(N)Cc1cc(Br)c(OCC(=O)OC)c(Br)c1
InChIInChI=1S/C13H17Br2NO3/c1-3-9(16)4-8-5-10(14)13(11(15)6-8)19-7-12(17)18-2/h5-6,9H,3-4,7,16H2,1-2H3
InChIKeyGRSKPCWUQZPYHD-UHFFFAOYSA-N
XLogP3.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363
methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 60906356
1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine
CID 107740015
methyl 2-[3-(2-aminobutyl)phenoxy]acetate
CID 54929271
1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine
CID 54929434
2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid
CID 107739980
methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320518
1-[3,5-dibromo-4-(difluoromethoxy)phenyl]butan-2-amine
CID 107739943
methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743288
2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]-N-methylacetamide
CID 54930344
methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 54931340
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate?
The IUPAC name of methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate (CID 107740004) is methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate?
The canonical SMILES for methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate is CCC(N)Cc1cc(Br)c(OCC(=O)OC)c(Br)c1.
What is the InChIKey of methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate?
The InChIKey is GRSKPCWUQZPYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3/c1-3-9(16)4-8-5-10(14)13(11(15)6-8)19-7-12(17)18-2/h5-6,9H,3-4,7,16H2,1-2H3.
What are the key properties of methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate?
methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate has a molecular weight of 395.09 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate is sourced from PubChem (CID 107740004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).