4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid

C13H17NO4 — CID 174535252

IUPAC4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
SMILESCCN(CC)Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-14(4-2)8-10-6-5-9(12(15)16)7-11(10)13(17)18/h5-7H,3-4,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWERJOPJQJSYVGN-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.92
Rot. Bonds6

About 4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid

4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid (PubChem CID 174535252) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
PubChem CID174535252
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
SMILESCCN(CC)Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-14(4-2)8-10-6-5-9(12(15)16)7-11(10)13(17)18/h5-7H,3-4,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWERJOPJQJSYVGN-UHFFFAOYSA-N
XLogP1.92
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(diethylaminomethyl)-5-nitrobenzoic acid
CID 165390204
4-[(N-phenylanilino)methyl]benzene-1,3-dicarboxylic acid
CID 174367682
4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid
CID 114485386
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 82165856
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
CID 10130757
3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid
CID 102670002
3-amino-4-[(dipropylamino)methyl]benzoic acid
CID 82165849
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289162
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-amino-4-(diethylaminomethyl)benzamide
CID 43375439

Frequently Asked Questions

What is the IUPAC name of 4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid (CID 174535252) is 4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid is CCN(CC)Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is WERJOPJQJSYVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-14(4-2)8-10-6-5-9(12(15)16)7-11(10)13(17)18/h5-7H,3-4,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid?
4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174535252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).