ethyl 4-(diethylaminomethyl)benzoate

C14H21NO2 — CID 786451

IUPACethyl 4-(diethylaminomethyl)benzoate
SMILESCCOC(=O)c1ccc(CN(CC)CC)cc1
InChIInChI=1S/C14H21NO2/c1-4-15(5-2)11-12-7-9-13(10-8-12)14(16)17-6-3/h7-10H,4-6,11H2,1-3H3
InChIKeyZGFXGJKXYRUVKG-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.71
Rot. Bonds6

About ethyl 4-(diethylaminomethyl)benzoate

ethyl 4-(diethylaminomethyl)benzoate (PubChem CID 786451) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 4-(diethylaminomethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(diethylaminomethyl)benzoate
PubChem CID786451
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 4-(diethylaminomethyl)benzoate
SMILESCCOC(=O)c1ccc(CN(CC)CC)cc1
InChIInChI=1S/C14H21NO2/c1-4-15(5-2)11-12-7-9-13(10-8-12)14(16)17-6-3/h7-10H,4-6,11H2,1-3H3
InChIKeyZGFXGJKXYRUVKG-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-butoxyethyl 4-(diethylaminomethyl)benzoate
CID 100611648
1-[4-(diethylaminomethyl)phenyl]ethanone
CID 11571995
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate
CID 34673655
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399671
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(diethylaminomethyl)benzoate?
The IUPAC name of ethyl 4-(diethylaminomethyl)benzoate (CID 786451) is ethyl 4-(diethylaminomethyl)benzoate.
What is the SMILES notation for ethyl 4-(diethylaminomethyl)benzoate?
The canonical SMILES for ethyl 4-(diethylaminomethyl)benzoate is CCOC(=O)c1ccc(CN(CC)CC)cc1.
What is the InChIKey of ethyl 4-(diethylaminomethyl)benzoate?
The InChIKey is ZGFXGJKXYRUVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-15(5-2)11-12-7-9-13(10-8-12)14(16)17-6-3/h7-10H,4-6,11H2,1-3H3.
What are the key properties of ethyl 4-(diethylaminomethyl)benzoate?
ethyl 4-(diethylaminomethyl)benzoate has a molecular weight of 235.33 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(diethylaminomethyl)benzoate is sourced from PubChem (CID 786451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).