5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid

C12H16N2O2 — CID 170496168

IUPAC5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
SMILESCNCCC=Cc1cc(C)cnc1C(=O)O
InChIInChI=1S/C12H16N2O2/c1-9-7-10(5-3-4-6-13-2)11(12(15)16)14-8-9/h3,5,7-8,13H,4,6H2,1-2H3,(H,15,16)
InChIKeyPAZKKXIFQAJUQU-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.71
Rot. Bonds5

About 5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid

5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid (PubChem CID 170496168) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
PubChem CID170496168
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
SMILESCNCCC=Cc1cc(C)cnc1C(=O)O
InChIInChI=1S/C12H16N2O2/c1-9-7-10(5-3-4-6-13-2)11(12(15)16)14-8-9/h3,5,7-8,13H,4,6H2,1-2H3,(H,15,16)
InChIKeyPAZKKXIFQAJUQU-UHFFFAOYSA-N
XLogP1.71
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid
CID 170796559
3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid
CID 169480663
5-[4-(methylamino)but-1-enyl]-1,3-thiazole-4-carboxylic acid
CID 170495505
5-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170495822
2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid
CID 170496138
4-methyl-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170495666
2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496278
6-methyl-5-[4-(methylamino)but-1-enyl]pyridin-3-amine
CID 170495405
4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496648
3,5-dimethylpyridine-2-carboxylic acid
CID 15426890
4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid
CID 170496649
4-(5-fluoro-2-methoxy-3-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495839

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid (CID 170496168) is 5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid is CNCCC=Cc1cc(C)cnc1C(=O)O.
What is the InChIKey of 5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid?
The InChIKey is PAZKKXIFQAJUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-7-10(5-3-4-6-13-2)11(12(15)16)14-8-9/h3,5,7-8,13H,4,6H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid?
5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170496168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).