methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate

C14H20BrNO3 — CID 79620781

IUPACmethyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(Br)cc1CCN
InChIInChI=1S/C14H20BrNO3/c1-14(2,13(17)18-3)9-19-12-5-4-11(15)8-10(12)6-7-16/h4-5,8H,6-7,9,16H2,1-3H3
InChIKeyRUCUBFWWJPMWKW-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.53
Rot. Bonds6

About methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate

methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate (PubChem CID 79620781) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate
PubChem CID79620781
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Namemethyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(Br)cc1CCN
InChIInChI=1S/C14H20BrNO3/c1-14(2,13(17)18-3)9-19-12-5-4-11(15)8-10(12)6-7-16/h4-5,8H,6-7,9,16H2,1-3H3
InChIKeyRUCUBFWWJPMWKW-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-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate
CID 79624738
methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate
CID 79620900
methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate
CID 79621787
methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
CID 113302849
methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79619837
methyl 3-[2-(aminomethyl)-4-methoxyphenoxy]-2,2-dimethylpropanoate
CID 79628909
2-[2-(2-aminoethyl)-4-bromophenoxy]-N-(3-methylbutyl)acetamide
CID 61487161
2-[2-(2-aminoethyl)-4-bromophenoxy]-N-cyclopropylacetamide
CID 54931519
methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate
CID 79622855
2-(5-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 60905064
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
2-[5-bromo-2-(3-methylbutoxy)phenyl]ethanamine
CID 60905415

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate (CID 79620781) is methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(Br)cc1CCN.
What is the InChIKey of methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate?
The InChIKey is RUCUBFWWJPMWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-14(2,13(17)18-3)9-19-12-5-4-11(15)8-10(12)6-7-16/h4-5,8H,6-7,9,16H2,1-3H3.
What are the key properties of methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate?
methyl 3-[2-(2-aminoethyl)-4-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)-4-bromophenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 79620781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).