4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid

C13H17NO4 — CID 174661599

IUPAC4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid
SMILESCCN(CC)c1ccc(C(=O)O)c(C)c1C(=O)O
InChIInChI=1S/C13H17NO4/c1-4-14(5-2)10-7-6-9(12(15)16)8(3)11(10)13(17)18/h6-7H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyMQNJBHRXFJSBDP-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.24
Rot. Bonds5

About 4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid

4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174661599) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid
PubChem CID174661599
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid
SMILESCCN(CC)c1ccc(C(=O)O)c(C)c1C(=O)O
InChIInChI=1S/C13H17NO4/c1-4-14(5-2)10-7-6-9(12(15)16)8(3)11(10)13(17)18/h6-7H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyMQNJBHRXFJSBDP-UHFFFAOYSA-N
XLogP2.24
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(diethylamino)-2-methylbenzoic acid;hydrochloride
CID 139904487
4-(diethylamino)-2,3-difluorobenzoic acid
CID 107935565
2-amino-6-(diethylamino)-3-fluorobenzoic acid
CID 83215090
2,3-dimethylterephthalic acid
CID 158313107
2-[2-(diethylamino)benzoyl]benzoic acid
CID 151183453
2-(diethylamino)-4-ethylbenzoic acid
CID 70604217
4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174858939
4-ethenyl-2-methylbenzene-1,3-dicarboxylic acid
CID 139979105
4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol
CID 174776261
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311
4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 150528569
2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
CID 159775036

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid (CID 174661599) is 4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid is CCN(CC)c1ccc(C(=O)O)c(C)c1C(=O)O.
What is the InChIKey of 4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is MQNJBHRXFJSBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-14(5-2)10-7-6-9(12(15)16)8(3)11(10)13(17)18/h6-7H,4-5H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid?
4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174661599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).