4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid

C13H17NO3 — CID 82129376

IUPAC4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccccc1C(CC(=O)N(C)C)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9-6-4-5-7-10(9)11(13(16)17)8-12(15)14(2)3/h4-7,11H,8H2,1-3H3,(H,16,17)
InChIKeySKTCPHYPBOJDDK-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.64
Rot. Bonds4

About 4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid

4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid (PubChem CID 82129376) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid
PubChem CID82129376
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccccc1C(CC(=O)N(C)C)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9-6-4-5-7-10(9)11(13(16)17)8-12(15)14(2)3/h4-7,11H,8H2,1-3H3,(H,16,17)
InChIKeySKTCPHYPBOJDDK-UHFFFAOYSA-N
XLogP1.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid (CID 82129376) is 4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid is Cc1ccccc1C(CC(=O)N(C)C)C(=O)O.
What is the InChIKey of 4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid?
The InChIKey is SKTCPHYPBOJDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-6-4-5-7-10(9)11(13(16)17)8-12(15)14(2)3/h4-7,11H,8H2,1-3H3,(H,16,17).
What are the key properties of 4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid?
4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82129376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).