ethyl 3-phenyliminobutanoate

C12H15NO2 — CID 19796791

IUPACethyl 3-phenyliminobutanoate
SMILESCCOC(=O)C/C(C)=N/c1ccccc1
InChIInChI=1S/C12H15NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3/b13-10+
InChIKeyPHJMHZRLXVNQRB-JLHYYAGUSA-N
MW205.26 g/mol
LogP2.73
Rot. Bonds4

About ethyl 3-phenyliminobutanoate

ethyl 3-phenyliminobutanoate (PubChem CID 19796791) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl 3-phenyliminobutanoate.

Molecular Properties

Compound Nameethyl 3-phenyliminobutanoate
PubChem CID19796791
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl 3-phenyliminobutanoate
SMILESCCOC(=O)C/C(C)=N/c1ccccc1
InChIInChI=1S/C12H15NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3/b13-10+
InChIKeyPHJMHZRLXVNQRB-JLHYYAGUSA-N
XLogP2.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyliminobutanoate?
The IUPAC name of ethyl 3-phenyliminobutanoate (CID 19796791) is ethyl 3-phenyliminobutanoate.
What is the SMILES notation for ethyl 3-phenyliminobutanoate?
The canonical SMILES for ethyl 3-phenyliminobutanoate is CCOC(=O)C/C(C)=N/c1ccccc1.
What is the InChIKey of ethyl 3-phenyliminobutanoate?
The InChIKey is PHJMHZRLXVNQRB-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3/b13-10+.
What are the key properties of ethyl 3-phenyliminobutanoate?
ethyl 3-phenyliminobutanoate has a molecular weight of 205.26 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyliminobutanoate is sourced from PubChem (CID 19796791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).