ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate

C17H27NO3 — CID 107667946

IUPACethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate
SMILESCCOC(=O)C(C)(COc1ccc(C(C)CC)cc1)NC
InChIInChI=1S/C17H27NO3/c1-6-13(3)14-8-10-15(11-9-14)21-12-17(4,18-5)16(19)20-7-2/h8-11,13,18H,6-7,12H2,1-5H3
InChIKeyVVAVKDSRPKDBRK-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.12
Rot. Bonds8

About ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate

ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate (PubChem CID 107667946) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate
PubChem CID107667946
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nameethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate
SMILESCCOC(=O)C(C)(COc1ccc(C(C)CC)cc1)NC
InChIInChI=1S/C17H27NO3/c1-6-13(3)14-8-10-15(11-9-14)21-12-17(4,18-5)16(19)20-7-2/h8-11,13,18H,6-7,12H2,1-5H3
InChIKeyVVAVKDSRPKDBRK-UHFFFAOYSA-N
XLogP3.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-butan-2-ylphenoxy)-2-(ethylamino)-2-methylpropanamide
CID 107667956
methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate
CID 107667958
3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid
CID 107667914
3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol
CID 107669469
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
ethyl 2-methyl-2-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)propanoate
CID 106924911
3-(4-butan-2-ylphenoxy)-2-methylpropanamide
CID 107669112
2-amino-3-(4-butan-2-ylphenoxy)propanamide
CID 107663516
4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentan-1-ol
CID 107669189
ethyl 2-(4-butan-2-ylphenyl)butanoate
CID 10490801
ethyl 2-(4-ethoxyphenyl)propanoate
CID 105479148

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate?
The IUPAC name of ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate (CID 107667946) is ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate.
What is the SMILES notation for ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate?
The canonical SMILES for ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate is CCOC(=O)C(C)(COc1ccc(C(C)CC)cc1)NC.
What is the InChIKey of ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate?
The InChIKey is VVAVKDSRPKDBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-6-13(3)14-8-10-15(11-9-14)21-12-17(4,18-5)16(19)20-7-2/h8-11,13,18H,6-7,12H2,1-5H3.
What are the key properties of ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate?
ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate has a molecular weight of 293.41 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate is sourced from PubChem (CID 107667946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).