ethyl 3-phenylbutanimidate

C12H17NO — CID 10511919

IUPACethyl 3-phenylbutanimidate
SMILES[H]/N=C(/CC(C)c1ccccc1)OCC
InChIInChI=1S/C12H17NO/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3/b13-12-
InChIKeyQNKDTSZGFNNOCV-SEYXRHQNSA-N
MW191.27 g/mol
LogP3.19
Rot. Bonds4

About ethyl 3-phenylbutanimidate

ethyl 3-phenylbutanimidate (PubChem CID 10511919) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is ethyl 3-phenylbutanimidate.

Molecular Properties

Compound Nameethyl 3-phenylbutanimidate
PubChem CID10511919
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Nameethyl 3-phenylbutanimidate
SMILES[H]/N=C(/CC(C)c1ccccc1)OCC
InChIInChI=1S/C12H17NO/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3/b13-12-
InChIKeyQNKDTSZGFNNOCV-SEYXRHQNSA-N
XLogP3.19
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 3-phenylbutanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenylbutanimidate?
The IUPAC name of ethyl 3-phenylbutanimidate (CID 10511919) is ethyl 3-phenylbutanimidate.
What is the SMILES notation for ethyl 3-phenylbutanimidate?
The canonical SMILES for ethyl 3-phenylbutanimidate is [H]/N=C(/CC(C)c1ccccc1)OCC.
What is the InChIKey of ethyl 3-phenylbutanimidate?
The InChIKey is QNKDTSZGFNNOCV-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3/b13-12-.
What are the key properties of ethyl 3-phenylbutanimidate?
ethyl 3-phenylbutanimidate has a molecular weight of 191.27 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylbutanimidate is sourced from PubChem (CID 10511919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).