2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane

C15H25NO3 — CID 158872294

IUPAC2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane
SMILESC.C.Cc1ccccc1NC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H17NO3.2CH4/c1-8-6-4-5-7-11(8)14-12(15)9(2)10(3)13(16)17;;/h4-7,9-10H,1-3H3,(H,14,15)(H,16,17);2*1H4
InChIKeyJBZMUOFENKRWKW-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.56
Rot. Bonds4

About 2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane

2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane (PubChem CID 158872294) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane.

Molecular Properties

Compound Name2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane
PubChem CID158872294
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane
SMILESC.C.Cc1ccccc1NC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H17NO3.2CH4/c1-8-6-4-5-7-11(8)14-12(15)9(2)10(3)13(16)17;;/h4-7,9-10H,1-3H3,(H,14,15)(H,16,17);2*1H4
InChIKeyJBZMUOFENKRWKW-UHFFFAOYSA-N
XLogP3.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dimethyl-4-oxo-4-(2-propan-2-ylanilino)butanoic acid
CID 103496084
(3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid
CID 90803234
4-[2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497232
4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496989
2-chloro-N-(2-methylphenyl)propanamide
CID 3858908
2,3-dimethyl-4-oxo-4-(2-propylanilino)butanoic acid
CID 103497022
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242
4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498147
2-amino-N-(2-methylphenyl)propanamide;hydrochloride
CID 56832187
4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496077
3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide
CID 107021666
4-(4-methoxy-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498313

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane?
The IUPAC name of 2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane (CID 158872294) is 2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane.
What is the SMILES notation for 2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane?
The canonical SMILES for 2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane is C.C.Cc1ccccc1NC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane?
The InChIKey is JBZMUOFENKRWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.2CH4/c1-8-6-4-5-7-11(8)14-12(15)9(2)10(3)13(16)17;;/h4-7,9-10H,1-3H3,(H,14,15)(H,16,17);2*1H4.
What are the key properties of 2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane?
2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane has a molecular weight of 267.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane is sourced from PubChem (CID 158872294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).