5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid

C12H15NO4 — CID 79694524

IUPAC5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid
SMILESCCC(C)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-3-7(2)13-10-5-8(11(14)15)4-9(6-10)12(16)17/h4-7,13H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOOIWJOHKKWGEFL-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.29
Rot. Bonds5

About 5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid

5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid (PubChem CID 79694524) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid
PubChem CID79694524
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid
SMILESCCC(C)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-3-7(2)13-10-5-8(11(14)15)4-9(6-10)12(16)17/h4-7,13H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOOIWJOHKKWGEFL-UHFFFAOYSA-N
XLogP2.29
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 23390748
3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid
CID 102822580
3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid
CID 102823351
4-[[3-(butan-2-ylamino)-5-carboxyphenyl]carbamoyl]-6-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxylic acid
CID 71092173
3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid
CID 102823384
4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid
CID 15508802
3-(methylamino)-5-(propan-2-ylamino)benzoic acid
CID 129261786
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
2-(butan-2-ylamino)-6-chloropyridine-4-carboxylic acid
CID 21430349
5-(1-aminopropan-2-ylamino)benzene-1,3-dicarboxamide
CID 103387595
N-butan-2-yl-3,5-difluoroaniline
CID 43196032
5-(4-methylpentan-2-ylamino)benzene-1,3-dicarboxamide
CID 43206249

Frequently Asked Questions

What is the IUPAC name of 5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid (CID 79694524) is 5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid is CCC(C)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is OOIWJOHKKWGEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-7(2)13-10-5-8(11(14)15)4-9(6-10)12(16)17/h4-7,13H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid?
5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 79694524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).