2-(N,2-dimethylanilino)butanoic acid

C12H17NO2 — CID 133150219

IUPAC2-(N,2-dimethylanilino)butanoic acid
SMILESCCC(C(=O)O)N(C)c1ccccc1C
InChIInChI=1S/C12H17NO2/c1-4-10(12(14)15)13(3)11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,14,15)
InChIKeyUDKLGYFYDMNUMZ-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.29
Rot. Bonds4

About 2-(N,2-dimethylanilino)butanoic acid

2-(N,2-dimethylanilino)butanoic acid (PubChem CID 133150219) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(N,2-dimethylanilino)butanoic acid.

Molecular Properties

Compound Name2-(N,2-dimethylanilino)butanoic acid
PubChem CID133150219
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-(N,2-dimethylanilino)butanoic acid
SMILESCCC(C(=O)O)N(C)c1ccccc1C
InChIInChI=1S/C12H17NO2/c1-4-10(12(14)15)13(3)11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,14,15)
InChIKeyUDKLGYFYDMNUMZ-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N,2-dimethylanilino)pent-4-enoic acid
CID 70010050
2-(2-bromo-N-methylanilino)butanedioic acid
CID 115144355
(2R)-2-(N-ethyl-2-methylanilino)propanoic acid
CID 124509883
(2S)-2-(2-methoxy-N,5-dimethylanilino)butanoic acid
CID 100521470
(2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid
CID 129401479
5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
CID 64660956
(2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid
CID 141095460
2-[methyl(1-phenylpropyl)amino]butanoic acid
CID 65067637
hexane;methyl-(2-methylphenyl)carbamic acid
CID 174980979
2-[carboxymethyl-[methyl-(2-methylphenyl)carbamoyl]amino]acetic acid
CID 63644818
3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid
CID 114896860
(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521202

Frequently Asked Questions

What is the IUPAC name of 2-(N,2-dimethylanilino)butanoic acid?
The IUPAC name of 2-(N,2-dimethylanilino)butanoic acid (CID 133150219) is 2-(N,2-dimethylanilino)butanoic acid.
What is the SMILES notation for 2-(N,2-dimethylanilino)butanoic acid?
The canonical SMILES for 2-(N,2-dimethylanilino)butanoic acid is CCC(C(=O)O)N(C)c1ccccc1C.
What is the InChIKey of 2-(N,2-dimethylanilino)butanoic acid?
The InChIKey is UDKLGYFYDMNUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-10(12(14)15)13(3)11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-(N,2-dimethylanilino)butanoic acid?
2-(N,2-dimethylanilino)butanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,2-dimethylanilino)butanoic acid is sourced from PubChem (CID 133150219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).