2-phenylethyl 2-(4-amino-2-formylphenyl)acetate

C17H17NO3 — CID 78225374

IUPAC2-phenylethyl 2-(4-amino-2-formylphenyl)acetate
SMILESNc1ccc(CC(=O)OCCc2ccccc2)c(C=O)c1
InChIInChI=1S/C17H17NO3/c18-16-7-6-14(15(10-16)12-19)11-17(20)21-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,18H2
InChIKeyVKURJRUODVXQJZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.41
Rot. Bonds6

About 2-phenylethyl 2-(4-amino-2-formylphenyl)acetate

2-phenylethyl 2-(4-amino-2-formylphenyl)acetate (PubChem CID 78225374) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-phenylethyl 2-(4-amino-2-formylphenyl)acetate.

Molecular Properties

Compound Name2-phenylethyl 2-(4-amino-2-formylphenyl)acetate
PubChem CID78225374
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-phenylethyl 2-(4-amino-2-formylphenyl)acetate
SMILESNc1ccc(CC(=O)OCCc2ccccc2)c(C=O)c1
InChIInChI=1S/C17H17NO3/c18-16-7-6-14(15(10-16)12-19)11-17(20)21-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,18H2
InChIKeyVKURJRUODVXQJZ-UHFFFAOYSA-N
XLogP2.41
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-(4-amino-2-formylphenyl)acetate?
The IUPAC name of 2-phenylethyl 2-(4-amino-2-formylphenyl)acetate (CID 78225374) is 2-phenylethyl 2-(4-amino-2-formylphenyl)acetate.
What is the SMILES notation for 2-phenylethyl 2-(4-amino-2-formylphenyl)acetate?
The canonical SMILES for 2-phenylethyl 2-(4-amino-2-formylphenyl)acetate is Nc1ccc(CC(=O)OCCc2ccccc2)c(C=O)c1.
What is the InChIKey of 2-phenylethyl 2-(4-amino-2-formylphenyl)acetate?
The InChIKey is VKURJRUODVXQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c18-16-7-6-14(15(10-16)12-19)11-17(20)21-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,18H2.
What are the key properties of 2-phenylethyl 2-(4-amino-2-formylphenyl)acetate?
2-phenylethyl 2-(4-amino-2-formylphenyl)acetate has a molecular weight of 283.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-(4-amino-2-formylphenyl)acetate is sourced from PubChem (CID 78225374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).