6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid

C13H18N2O2 — CID 146839818

IUPAC6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid
SMILESC=C(NCCC(C)C)c1ccc(C(=O)O)cn1
InChIInChI=1S/C13H18N2O2/c1-9(2)6-7-14-10(3)12-5-4-11(8-15-12)13(16)17/h4-5,8-9,14H,3,6-7H2,1-2H3,(H,16,17)
InChIKeySFXMBMZOULZIPR-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.39
Rot. Bonds6

About 6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid

6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid (PubChem CID 146839818) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid
PubChem CID146839818
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid
SMILESC=C(NCCC(C)C)c1ccc(C(=O)O)cn1
InChIInChI=1S/C13H18N2O2/c1-9(2)6-7-14-10(3)12-5-4-11(8-15-12)13(16)17/h4-5,8-9,14H,3,6-7H2,1-2H3,(H,16,17)
InChIKeySFXMBMZOULZIPR-UHFFFAOYSA-N
XLogP2.39
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(pentan-2-ylcarbamoyl)pyridine-3-carboxylic acid
CID 43427288
6-(4-methylpentylamino)pyridine-3-carboxylic acid
CID 63002439
6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridine-3-carboxylic acid
CID 43429243
6-(3-propan-2-yloxypropylcarbamoyl)pyridine-3-carboxylic acid
CID 14210559
5-[2-(3-methylbutylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 79795056
pyridine-2,5-dicarboxylic acid
CID 158970171
5-(6-methylheptan-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 60725401
6-acetylpyridine-3-carboxylic acid
CID 22323784
6-(3-methylbutoxy)pyridine-3-carboxylic acid
CID 22219927
6-[2-cyanopropyl(ethyl)carbamoyl]pyridine-3-carboxylic acid
CID 54979268
6-(diethylcarbamoyl)pyridine-3-carboxylic acid
CID 43427227
6-[methyl(3-methylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 43430158

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid (CID 146839818) is 6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid is C=C(NCCC(C)C)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid?
The InChIKey is SFXMBMZOULZIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(2)6-7-14-10(3)12-5-4-11(8-15-12)13(16)17/h4-5,8-9,14H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid?
6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-methylbutylamino)ethenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 146839818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).