4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid

C17H25NO4 — CID 150941772

IUPAC4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid
SMILESCCCCN(CCCC)c1c(C)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C17H25NO4/c1-4-6-8-18(9-7-5-2)15-12(3)10-13(16(19)20)11-14(15)17(21)22/h10-11H,4-9H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyLIEYNHOVJDOJRB-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.80
Rot. Bonds9

About 4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid

4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 150941772) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid
PubChem CID150941772
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid
SMILESCCCCN(CCCC)c1c(C)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C17H25NO4/c1-4-6-8-18(9-7-5-2)15-12(3)10-13(16(19)20)11-14(15)17(21)22/h10-11H,4-9H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyLIEYNHOVJDOJRB-UHFFFAOYSA-N
XLogP3.80
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid
CID 68655036
2-butoxybenzene-1,3,5-tricarboxylic acid
CID 71032660
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
4-fluoro-5-methylbenzene-1,3-dicarboxylic acid
CID 151692716
4-[butyl(ethyl)amino]-2-(trifluoromethyl)benzoic acid
CID 62701815
cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid
CID 174669255
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636
9-(dibutylamino)-2,3-dihydro-1H-cyclopenta[b]quinoline-7-carboxylic acid
CID 7138217
3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid
CID 82318042
2-(N-butyl-2,6-dimethylanilino)acetic acid
CID 70523959

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid (CID 150941772) is 4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid is CCCCN(CCCC)c1c(C)cc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is LIEYNHOVJDOJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-6-8-18(9-7-5-2)15-12(3)10-13(16(19)20)11-14(15)17(21)22/h10-11H,4-9H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid?
4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150941772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).