2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid

C16H18N2O2 — CID 68858029

IUPAC2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid
SMILESCCC(C)(C(=O)O)N(c1ccccc1)c1cccnc1
InChIInChI=1S/C16H18N2O2/c1-3-16(2,15(19)20)18(13-8-5-4-6-9-13)14-10-7-11-17-12-14/h4-12H,3H2,1-2H3,(H,19,20)
InChIKeyHFESBMZCVCVXIB-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.47
Rot. Bonds5

About 2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid

2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid (PubChem CID 68858029) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid
PubChem CID68858029
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid
SMILESCCC(C)(C(=O)O)N(c1ccccc1)c1cccnc1
InChIInChI=1S/C16H18N2O2/c1-3-16(2,15(19)20)18(13-8-5-4-6-9-13)14-10-7-11-17-12-14/h4-12H,3H2,1-2H3,(H,19,20)
InChIKeyHFESBMZCVCVXIB-UHFFFAOYSA-N
XLogP3.47
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid?
The IUPAC name of 2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid (CID 68858029) is 2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid?
The canonical SMILES for 2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid is CCC(C)(C(=O)O)N(c1ccccc1)c1cccnc1.
What is the InChIKey of 2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid?
The InChIKey is HFESBMZCVCVXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-16(2,15(19)20)18(13-8-5-4-6-9-13)14-10-7-11-17-12-14/h4-12H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid?
2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(N-pyridin-3-ylanilino)butanoic acid is sourced from PubChem (CID 68858029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).