ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate

C16H25NO3 — CID 63062046

IUPACethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccccc1CNC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-6-19-15(18)12(2)20-14-10-8-7-9-13(14)11-17-16(3,4)5/h7-10,12,17H,6,11H2,1-5H3
InChIKeyXAHRYHWXDZLHII-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.91
Rot. Bonds6

About ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate

ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate (PubChem CID 63062046) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate
PubChem CID63062046
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccccc1CNC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-6-19-15(18)12(2)20-14-10-8-7-9-13(14)11-17-16(3,4)5/h7-10,12,17H,6,11H2,1-5H3
InChIKeyXAHRYHWXDZLHII-UHFFFAOYSA-N
XLogP2.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(tert-butylamino)methyl]phenoxy]-N-propylpropanamide
CID 63062536
ethyl 2-[2-(bromomethyl)phenoxy]propanoate
CID 11808300
methyl (2R)-2-(2-ethylphenoxy)propanoate
CID 103337851
methyl 2-(2-ethylphenoxy)propanoate
CID 60643103
2-[2-[(tert-butylamino)methyl]phenoxy]-N-methyl-N-propan-2-ylacetamide
CID 63063750
methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate
CID 63055987
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate
CID 78931073
ethyl (2R)-2-[2-[[2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphenyl]diselanyl]phenoxy]propanoate
CID 56931322
2-[(2-ethoxyphenyl)methylamino]-2-methylpropanamide
CID 61211249
ethyl 2-[2-(ethylaminomethyl)phenoxy]butanoate
CID 64669299
methyl 2-(2-ethoxyphenoxy)propanoate
CID 60643182
methyl (2S)-2-[2-(hydroxymethyl)phenoxy]propanoate
CID 103338014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate (CID 63062046) is ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccccc1CNC(C)(C)C.
What is the InChIKey of ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate?
The InChIKey is XAHRYHWXDZLHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-6-19-15(18)12(2)20-14-10-8-7-9-13(14)11-17-16(3,4)5/h7-10,12,17H,6,11H2,1-5H3.
What are the key properties of ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate?
ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate has a molecular weight of 279.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate is sourced from PubChem (CID 63062046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).