ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate

C17H27NO3 — CID 63040489

IUPACethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate
SMILESCCCNC(CCOc1cc(C)ccc1C)C(=O)OCC
InChIInChI=1S/C17H27NO3/c1-5-10-18-15(17(19)20-6-2)9-11-21-16-12-13(3)7-8-14(16)4/h7-8,12,15,18H,5-6,9-11H2,1-4H3
InChIKeyVKDGTKBMTSCEBO-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.00
Rot. Bonds9

About ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate

ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate (PubChem CID 63040489) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate
PubChem CID63040489
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nameethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate
SMILESCCCNC(CCOc1cc(C)ccc1C)C(=O)OCC
InChIInChI=1S/C17H27NO3/c1-5-10-18-15(17(19)20-6-2)9-11-21-16-12-13(3)7-8-14(16)4/h7-8,12,15,18H,5-6,9-11H2,1-4H3
InChIKeyVKDGTKBMTSCEBO-UHFFFAOYSA-N
XLogP3.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2,4-dimethylphenoxy)-2-(ethylamino)butanoate
CID 63038782
methyl 4-(5-fluoro-2-methylphenoxy)-2-(propylamino)butanoate
CID 102983852
ethyl 4-(2-methoxyphenoxy)-2-(propylamino)butanoate
CID 63041590
ethyl (2R)-5-(2,5-dimethylphenoxy)-2-ethylpentanoate
CID 101154521
methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate
CID 63040839
3-(2,5-dimethylphenoxy)-N-propylpropanamide
CID 60637796
ethyl 2-(methylamino)-4-(2,3,5-trimethylphenoxy)butanoate
CID 63039742
2-(cyclopropylamino)-4-(2,5-dimethylphenoxy)butanoic acid
CID 55143193
3-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]propanamide
CID 63639953
ethyl 2-(propylamino)pentanoate
CID 21021838
2-(3,3-diethoxypropoxy)-1,4-dimethylbenzene
CID 11779994
ethyl 2-(ethylamino)-4-(3-methylphenoxy)butanoate
CID 63041210

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate?
The IUPAC name of ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate (CID 63040489) is ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate.
What is the SMILES notation for ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate?
The canonical SMILES for ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate is CCCNC(CCOc1cc(C)ccc1C)C(=O)OCC.
What is the InChIKey of ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate?
The InChIKey is VKDGTKBMTSCEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-10-18-15(17(19)20-6-2)9-11-21-16-12-13(3)7-8-14(16)4/h7-8,12,15,18H,5-6,9-11H2,1-4H3.
What are the key properties of ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate?
ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate has a molecular weight of 293.41 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethylphenoxy)-2-(propylamino)butanoate is sourced from PubChem (CID 63040489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).