ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate

C15H23NO3 — CID 20766027

IUPACethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(C)N)cc1C
InChIInChI=1S/C15H23NO3/c1-6-18-14(17)15(4,5)19-13-8-7-12(11(3)16)9-10(13)2/h7-9,11H,6,16H2,1-5H3
InChIKeyXSYXSGGFOZXTPU-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.74
Rot. Bonds5

About ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate

ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate (PubChem CID 20766027) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate
PubChem CID20766027
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nameethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(C)N)cc1C
InChIInChI=1S/C15H23NO3/c1-6-18-14(17)15(4,5)19-13-8-7-12(11(3)16)9-10(13)2/h7-9,11H,6,16H2,1-5H3
InChIKeyXSYXSGGFOZXTPU-UHFFFAOYSA-N
XLogP2.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate (CID 20766027) is ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(C(C)N)cc1C.
What is the InChIKey of ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is XSYXSGGFOZXTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-6-18-14(17)15(4,5)19-13-8-7-12(11(3)16)9-10(13)2/h7-9,11H,6,16H2,1-5H3.
What are the key properties of ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 265.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 20766027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).