[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate

C16H25NO3 — CID 4260

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IUPAC[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate
SMILESCC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIInChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3
InChIKeyVRYMTAVOXVTQEF-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.98
Rot. Bonds6

About [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate

[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate (PubChem CID 4260) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate
PubChem CID4260
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate
SMILESCC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIInChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3
InChIKeyVRYMTAVOXVTQEF-UHFFFAOYSA-N
XLogP2.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate?
The IUPAC name of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate (CID 4260) is [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate.
What is the SMILES notation for [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate?
The canonical SMILES for [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate is CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C.
What is the InChIKey of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate?
The InChIKey is VRYMTAVOXVTQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3.
What are the key properties of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate?
[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate has a molecular weight of 279.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate is sourced from PubChem (CID 4260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).