ethyl 2-phenylbutanimidate

C12H17NO — CID 83526160

IUPACethyl 2-phenylbutanimidate
SMILES[H]/N=C(\OCC)C(CC)c1ccccc1
InChIInChI=1S/C12H17NO/c1-3-11(12(13)14-4-2)10-8-6-5-7-9-10/h5-9,11,13H,3-4H2,1-2H3/b13-12-
InChIKeyAPFSQGCJUYHBCB-SEYXRHQNSA-N
MW191.27 g/mol
LogP3.19
Rot. Bonds4

About ethyl 2-phenylbutanimidate

ethyl 2-phenylbutanimidate (PubChem CID 83526160) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is ethyl 2-phenylbutanimidate.

Molecular Properties

Compound Nameethyl 2-phenylbutanimidate
PubChem CID83526160
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Nameethyl 2-phenylbutanimidate
SMILES[H]/N=C(\OCC)C(CC)c1ccccc1
InChIInChI=1S/C12H17NO/c1-3-11(12(13)14-4-2)10-8-6-5-7-9-10/h5-9,11,13H,3-4H2,1-2H3/b13-12-
InChIKeyAPFSQGCJUYHBCB-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylbutanimidate?
The IUPAC name of ethyl 2-phenylbutanimidate (CID 83526160) is ethyl 2-phenylbutanimidate.
What is the SMILES notation for ethyl 2-phenylbutanimidate?
The canonical SMILES for ethyl 2-phenylbutanimidate is [H]/N=C(\OCC)C(CC)c1ccccc1.
What is the InChIKey of ethyl 2-phenylbutanimidate?
The InChIKey is APFSQGCJUYHBCB-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-11(12(13)14-4-2)10-8-6-5-7-9-10/h5-9,11,13H,3-4H2,1-2H3/b13-12-.
What are the key properties of ethyl 2-phenylbutanimidate?
ethyl 2-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 2-phenylbutanimidate is sourced from PubChem (CID 83526160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).