tert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate

C15H20ClNO2 — CID 73228638

IUPACtert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate
SMILESCCC(/N=C/c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20ClNO2/c1-5-13(14(18)19-15(2,3)4)17-10-11-6-8-12(16)9-7-11/h6-10,13H,5H2,1-4H3/b17-10+
InChIKeyXTEMKGLIILWRGA-LICLKQGHSA-N
MW281.78 g/mol
LogP3.88
Rot. Bonds4

About tert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate

tert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate (PubChem CID 73228638) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is tert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate
PubChem CID73228638
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Nametert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate
SMILESCCC(/N=C/c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20ClNO2/c1-5-13(14(18)19-15(2,3)4)17-10-11-6-8-12(16)9-7-11/h6-10,13H,5H2,1-4H3/b17-10+
InChIKeyXTEMKGLIILWRGA-LICLKQGHSA-N
XLogP3.88
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.88
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 tert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate?
The IUPAC name of tert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate (CID 73228638) is tert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate.
What is the SMILES notation for tert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate?
The canonical SMILES for tert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate is CCC(/N=C/c1ccc(Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate?
The InChIKey is XTEMKGLIILWRGA-LICLKQGHSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-5-13(14(18)19-15(2,3)4)17-10-11-6-8-12(16)9-7-11/h6-10,13H,5H2,1-4H3/b17-10+.
What are the key properties of tert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate?
tert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate has a molecular weight of 281.78 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chlorophenyl)methylideneamino]butanoate is sourced from PubChem (CID 73228638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).