methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate

C14H20BrNO3 — CID 79619837

IUPACmethyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1c(Br)cccc1CCN
InChIInChI=1S/C14H20BrNO3/c1-14(2,13(17)18-3)9-19-12-10(7-8-16)5-4-6-11(12)15/h4-6H,7-9,16H2,1-3H3
InChIKeyTUXKCYVQVRMCIU-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.53
Rot. Bonds6

About methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate

methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate (PubChem CID 79619837) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate
PubChem CID79619837
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Namemethyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1c(Br)cccc1CCN
InChIInChI=1S/C14H20BrNO3/c1-14(2,13(17)18-3)9-19-12-10(7-8-16)5-4-6-11(12)15/h4-6H,7-9,16H2,1-3H3
InChIKeyTUXKCYVQVRMCIU-UHFFFAOYSA-N
XLogP2.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79621529
methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate
CID 79620781
3-[2-(2-aminoethyl)-6-bromophenoxy]-N-methylpropanamide
CID 62326107
2-(3-bromo-2-ethoxyphenyl)ethanamine
CID 61391880
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059
2-[2-(2-aminoethyl)-6-bromophenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 61489103
methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate
CID 79621787
2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine
CID 65095620
2-[2-(2-aminoethyl)-6-bromophenoxy]-1-pyrrolidin-1-ylethanone
CID 61391986
2-[3-bromo-2-(3-methylbut-2-enoxy)phenyl]ethanamine
CID 61391911
methyl 3-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylpropanoate
CID 115952595
2-[2-(aminomethyl)-6-bromophenoxy]-N-tert-butylacetamide
CID 61389859

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate (CID 79619837) is methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1c(Br)cccc1CCN.
What is the InChIKey of methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate?
The InChIKey is TUXKCYVQVRMCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-14(2,13(17)18-3)9-19-12-10(7-8-16)5-4-6-11(12)15/h4-6H,7-9,16H2,1-3H3.
What are the key properties of methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate?
methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate has a molecular weight of 330.22 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 79619837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).