1-(dimethylamino)ethyl 2-acetyloxybenzoate

C13H17NO4 — CID 21481334

IUPAC1-(dimethylamino)ethyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC(C)N(C)C
InChIInChI=1S/C13H17NO4/c1-9(14(3)4)17-13(16)11-7-5-6-8-12(11)18-10(2)15/h5-9H,1-4H3
InChIKeyXDRMXIFNGVWJGB-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.68
Rot. Bonds4

About 1-(dimethylamino)ethyl 2-acetyloxybenzoate

1-(dimethylamino)ethyl 2-acetyloxybenzoate (PubChem CID 21481334) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-(dimethylamino)ethyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name1-(dimethylamino)ethyl 2-acetyloxybenzoate
PubChem CID21481334
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-(dimethylamino)ethyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC(C)N(C)C
InChIInChI=1S/C13H17NO4/c1-9(14(3)4)17-13(16)11-7-5-6-8-12(11)18-10(2)15/h5-9H,1-4H3
InChIKeyXDRMXIFNGVWJGB-UHFFFAOYSA-N
XLogP1.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(diethylamino)ethyl 2-acetyloxybenzoate
CID 3014546
1-(dimethylamino)ethyl 2-(dimethylamino)benzoate
CID 175391310
1-(dimethylamino)ethyl 2-fluorobenzoate
CID 175337343
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate
CID 175019361
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
[2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate
CID 165014621
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
(2-acetyloxybenzoyl)-sulfanylazanium
CID 173416352

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)ethyl 2-acetyloxybenzoate?
The IUPAC name of 1-(dimethylamino)ethyl 2-acetyloxybenzoate (CID 21481334) is 1-(dimethylamino)ethyl 2-acetyloxybenzoate.
What is the SMILES notation for 1-(dimethylamino)ethyl 2-acetyloxybenzoate?
The canonical SMILES for 1-(dimethylamino)ethyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OC(C)N(C)C.
What is the InChIKey of 1-(dimethylamino)ethyl 2-acetyloxybenzoate?
The InChIKey is XDRMXIFNGVWJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(14(3)4)17-13(16)11-7-5-6-8-12(11)18-10(2)15/h5-9H,1-4H3.
What are the key properties of 1-(dimethylamino)ethyl 2-acetyloxybenzoate?
1-(dimethylamino)ethyl 2-acetyloxybenzoate has a molecular weight of 251.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)ethyl 2-acetyloxybenzoate is sourced from PubChem (CID 21481334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).