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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Related Compounds

4-(dimethylamino)-4-oxo-2-phenylbutanoic acid;methanesulfonic acid
CID 175181056
2-(2,3-dimethylphenyl)butanedioic acid
CID 70454411
3-cyclopropyl-2-(2-methylphenyl)propanoic acid
CID 79441994
2-(2-methylphenyl)hexanedioic acid
CID 135381848
3-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2-methylphenyl)propanoic acid
CID 79442429
3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid
CID 117244237
ethyl 3-(dimethylamino)-3-(2-methylphenyl)propanoate
CID 64540717
(2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate
CID 159746708
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
2-[acetyl(methyl)amino]-2-(2-methylphenyl)acetic acid
CID 63703755
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-dimethyl-3-(2-methylphenyl)propanamide
CID 54774900
2-chloro-2-(2-methylphenyl)acetic acid
CID 23338325

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).