methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate

C15H23NO4 — CID 79621787

IUPACmethyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(OC)ccc1CCN
InChIInChI=1S/C15H23NO4/c1-15(2,14(17)19-4)10-20-13-9-12(18-3)6-5-11(13)7-8-16/h5-6,9H,7-8,10,16H2,1-4H3
InChIKeyWJYBXPYKBBXRFL-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.77
Rot. Bonds7

About methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate

methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate (PubChem CID 79621787) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate
PubChem CID79621787
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(OC)ccc1CCN
InChIInChI=1S/C15H23NO4/c1-15(2,14(17)19-4)10-20-13-9-12(18-3)6-5-11(13)7-8-16/h5-6,9H,7-8,10,16H2,1-4H3
InChIKeyWJYBXPYKBBXRFL-UHFFFAOYSA-N
XLogP1.77
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79621891
methyl 3-[2-(aminomethyl)-4-methoxyphenoxy]-2,2-dimethylpropanoate
CID 79628909
methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate
CID 79620781
2-[2-(2-aminoethyl)-5-methoxyphenoxy]-N-prop-2-ynylacetamide
CID 61268381
2-[2-(2-aminoethyl)-5-methoxyphenoxy]-N-ethyl-N-methylacetamide
CID 61268758
2-[2-(2-chloroprop-2-enoxy)-4-methoxyphenyl]ethanamine
CID 61268017
5-methoxy-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)benzoic acid
CID 79624210
2-[2-(2-aminoethyl)-5-methoxyphenoxy]propanoic acid
CID 55134399
2-(2-butoxy-4-methoxyphenyl)ethanamine
CID 20985365
2-[2-(2-aminoethyl)-5-methoxyphenoxy]-N-cyclopropyl-N-ethylacetamide
CID 61488645
methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate
CID 79622855
2-[2-(2-aminoethyl)-4-methoxyphenyl]acetic acid
CID 168876495

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate (CID 79621787) is methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cc(OC)ccc1CCN.
What is the InChIKey of methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate?
The InChIKey is WJYBXPYKBBXRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,14(17)19-4)10-20-13-9-12(18-3)6-5-11(13)7-8-16/h5-6,9H,7-8,10,16H2,1-4H3.
What are the key properties of methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate?
methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate has a molecular weight of 281.35 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 79621787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).