[1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate

C17H25NO4 — CID 10425337

IUPAC[1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate
SMILESC=CCOc1ccccc1OCC(CNC(C)C)OC(C)=O
InChIInChI=1S/C17H25NO4/c1-5-10-20-16-8-6-7-9-17(16)21-12-15(22-14(4)19)11-18-13(2)3/h5-9,13,15,18H,1,10-12H2,2-4H3
InChIKeyRVJSWQVJXPCRCT-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.56
Rot. Bonds10

About [1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate

[1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate (PubChem CID 10425337) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is [1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate
PubChem CID10425337
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name[1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate
SMILESC=CCOc1ccccc1OCC(CNC(C)C)OC(C)=O
InChIInChI=1S/C17H25NO4/c1-5-10-20-16-8-6-7-9-17(16)21-12-15(22-14(4)19)11-18-13(2)3/h5-9,13,15,18H,1,10-12H2,2-4H3
InChIKeyRVJSWQVJXPCRCT-UHFFFAOYSA-N
XLogP2.56
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate?
The IUPAC name of [1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate (CID 10425337) is [1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate.
What is the SMILES notation for [1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate?
The canonical SMILES for [1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate is C=CCOc1ccccc1OCC(CNC(C)C)OC(C)=O.
What is the InChIKey of [1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate?
The InChIKey is RVJSWQVJXPCRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-10-20-16-8-6-7-9-17(16)21-12-15(22-14(4)19)11-18-13(2)3/h5-9,13,15,18H,1,10-12H2,2-4H3.
What are the key properties of [1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate?
[1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate has a molecular weight of 307.39 g/mol, XLogP of 2.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate is sourced from PubChem (CID 10425337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).