[3-(dimethylamino)-3-oxopropyl] benzoate

C12H15NO3 — CID 23274267

IUPAC[3-(dimethylamino)-3-oxopropyl] benzoate
SMILESCN(C)C(=O)CCOC(=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-13(2)11(14)8-9-16-12(15)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyIZIGQEAJOSUMEQ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.32
Rot. Bonds4

About [3-(dimethylamino)-3-oxopropyl] benzoate

[3-(dimethylamino)-3-oxopropyl] benzoate (PubChem CID 23274267) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is [3-(dimethylamino)-3-oxopropyl] benzoate.

Molecular Properties

Compound Name[3-(dimethylamino)-3-oxopropyl] benzoate
PubChem CID23274267
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name[3-(dimethylamino)-3-oxopropyl] benzoate
SMILESCN(C)C(=O)CCOC(=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-13(2)11(14)8-9-16-12(15)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyIZIGQEAJOSUMEQ-UHFFFAOYSA-N
XLogP1.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-3-oxopropyl] benzoate?
The IUPAC name of [3-(dimethylamino)-3-oxopropyl] benzoate (CID 23274267) is [3-(dimethylamino)-3-oxopropyl] benzoate.
What is the SMILES notation for [3-(dimethylamino)-3-oxopropyl] benzoate?
The canonical SMILES for [3-(dimethylamino)-3-oxopropyl] benzoate is CN(C)C(=O)CCOC(=O)c1ccccc1.
What is the InChIKey of [3-(dimethylamino)-3-oxopropyl] benzoate?
The InChIKey is IZIGQEAJOSUMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-13(2)11(14)8-9-16-12(15)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of [3-(dimethylamino)-3-oxopropyl] benzoate?
[3-(dimethylamino)-3-oxopropyl] benzoate has a molecular weight of 221.26 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-3-oxopropyl] benzoate is sourced from PubChem (CID 23274267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).