tert-butyl N-(1-phenylbutyl)ethanimidate

C16H25NO — CID 123199179

IUPACtert-butyl N-(1-phenylbutyl)ethanimidate
SMILESCCCC(/N=C(\C)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H25NO/c1-6-10-15(14-11-8-7-9-12-14)17-13(2)18-16(3,4)5/h7-9,11-12,15H,6,10H2,1-5H3/b17-13+
InChIKeySICWDIIPSDQAMH-GHRIWEEISA-N
MW247.38 g/mol
LogP4.76
Rot. Bonds4

About tert-butyl N-(1-phenylbutyl)ethanimidate

tert-butyl N-(1-phenylbutyl)ethanimidate (PubChem CID 123199179) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is tert-butyl N-(1-phenylbutyl)ethanimidate.

Molecular Properties

Compound Nametert-butyl N-(1-phenylbutyl)ethanimidate
PubChem CID123199179
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Nametert-butyl N-(1-phenylbutyl)ethanimidate
SMILESCCCC(/N=C(\C)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H25NO/c1-6-10-15(14-11-8-7-9-12-14)17-13(2)18-16(3,4)5/h7-9,11-12,15H,6,10H2,1-5H3/b17-13+
InChIKeySICWDIIPSDQAMH-GHRIWEEISA-N
XLogP4.76
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.76
H-Bond Donors ≤ 50
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 tert-butyl N-(1-phenylbutyl)ethanimidate?
The IUPAC name of tert-butyl N-(1-phenylbutyl)ethanimidate (CID 123199179) is tert-butyl N-(1-phenylbutyl)ethanimidate.
What is the SMILES notation for tert-butyl N-(1-phenylbutyl)ethanimidate?
The canonical SMILES for tert-butyl N-(1-phenylbutyl)ethanimidate is CCCC(/N=C(\C)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-(1-phenylbutyl)ethanimidate?
The InChIKey is SICWDIIPSDQAMH-GHRIWEEISA-N. The full InChI is InChI=1S/C16H25NO/c1-6-10-15(14-11-8-7-9-12-14)17-13(2)18-16(3,4)5/h7-9,11-12,15H,6,10H2,1-5H3/b17-13+.
What are the key properties of tert-butyl N-(1-phenylbutyl)ethanimidate?
tert-butyl N-(1-phenylbutyl)ethanimidate has a molecular weight of 247.38 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-phenylbutyl)ethanimidate is sourced from PubChem (CID 123199179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).