(4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate

C14H19NO3 — CID 143570713

IUPAC(4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate
SMILESC=CCc1cc(OC(C)=O)cc(C(C)C)c1ON
InChIInChI=1S/C14H19NO3/c1-5-6-11-7-12(17-10(4)16)8-13(9(2)3)14(11)18-15/h5,7-9H,1,6,15H2,2-4H3
InChIKeyOXFVJLVBWNFTRQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.72
Rot. Bonds5

About (4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate

(4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate (PubChem CID 143570713) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate.

Molecular Properties

Compound Name(4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate
PubChem CID143570713
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate
SMILESC=CCc1cc(OC(C)=O)cc(C(C)C)c1ON
InChIInChI=1S/C14H19NO3/c1-5-6-11-7-12(17-10(4)16)8-13(9(2)3)14(11)18-15/h5,7-9H,1,6,15H2,2-4H3
InChIKeyOXFVJLVBWNFTRQ-UHFFFAOYSA-N
XLogP2.72
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate?
The IUPAC name of (4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate (CID 143570713) is (4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate.
What is the SMILES notation for (4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate?
The canonical SMILES for (4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate is C=CCc1cc(OC(C)=O)cc(C(C)C)c1ON.
What is the InChIKey of (4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate?
The InChIKey is OXFVJLVBWNFTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-6-11-7-12(17-10(4)16)8-13(9(2)3)14(11)18-15/h5,7-9H,1,6,15H2,2-4H3.
What are the key properties of (4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate?
(4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate has a molecular weight of 249.31 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminooxy-3-propan-2-yl-5-prop-2-enylphenyl) acetate is sourced from PubChem (CID 143570713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).