methyl 4-phenylbutanimidate

C11H15NO — CID 14924583

IUPACmethyl 4-phenylbutanimidate
SMILES[H]/N=C(/CCCc1ccccc1)OC
InChIInChI=1S/C11H15NO/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7,12H,5,8-9H2,1H3/b12-11-
InChIKeyXSUVYIWSZKDENP-QXMHVHEDSA-N
MW177.25 g/mol
LogP2.63
Rot. Bonds4

About methyl 4-phenylbutanimidate

methyl 4-phenylbutanimidate (PubChem CID 14924583) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is methyl 4-phenylbutanimidate.

Molecular Properties

Compound Namemethyl 4-phenylbutanimidate
PubChem CID14924583
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Namemethyl 4-phenylbutanimidate
SMILES[H]/N=C(/CCCc1ccccc1)OC
InChIInChI=1S/C11H15NO/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7,12H,5,8-9H2,1H3/b12-11-
InChIKeyXSUVYIWSZKDENP-QXMHVHEDSA-N
XLogP2.63
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.63
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 methyl 4-phenylbutanimidate?
The IUPAC name of methyl 4-phenylbutanimidate (CID 14924583) is methyl 4-phenylbutanimidate.
What is the SMILES notation for methyl 4-phenylbutanimidate?
The canonical SMILES for methyl 4-phenylbutanimidate is [H]/N=C(/CCCc1ccccc1)OC.
What is the InChIKey of methyl 4-phenylbutanimidate?
The InChIKey is XSUVYIWSZKDENP-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H15NO/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7,12H,5,8-9H2,1H3/b12-11-.
What are the key properties of methyl 4-phenylbutanimidate?
methyl 4-phenylbutanimidate has a molecular weight of 177.25 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenylbutanimidate is sourced from PubChem (CID 14924583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).