[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate

C13H16ClNO3 — CID 2371650

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-2-3-13(17)18-9-12(16)15-8-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyALIPDJNOJJSPNF-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.30
Rot. Bonds6

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate (PubChem CID 2371650) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate
PubChem CID2371650
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-2-3-13(17)18-9-12(16)15-8-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyALIPDJNOJJSPNF-UHFFFAOYSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate (CID 2371650) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate?
The InChIKey is ALIPDJNOJJSPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-3-13(17)18-9-12(16)15-8-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate has a molecular weight of 269.73 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate is sourced from PubChem (CID 2371650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).