2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid

C13H19ClN2O3 — CID 113481133

IUPAC2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid
SMILESCCCCOCCCNc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H19ClN2O3/c1-2-3-8-19-9-4-7-15-12-10(13(17)18)5-6-11(14)16-12/h5-6H,2-4,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyUBZWCOVXAIPXFL-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.05
Rot. Bonds9

About 2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid

2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid (PubChem CID 113481133) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid
PubChem CID113481133
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid
SMILESCCCCOCCCNc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H19ClN2O3/c1-2-3-8-19-9-4-7-15-12-10(13(17)18)5-6-11(14)16-12/h5-6H,2-4,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyUBZWCOVXAIPXFL-UHFFFAOYSA-N
XLogP3.05
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-[2-(2-hydroxyethoxy)ethylamino]pyridine-3-carboxylic acid
CID 55182902
2-(3-butoxypropylamino)pyridine-3-carboxylic acid
CID 82341813
2-(2-butoxyethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876203
6-chloro-2-(2-phenoxyethylamino)pyridine-3-carboxylic acid
CID 63380096
6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid
CID 114152080
6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid
CID 63380062
6-chloro-2-(2-cyclopentyloxyethylamino)pyridine-3-carboxylic acid
CID 63827444
6-chloro-2-[2-(4-methoxyphenyl)ethylamino]pyridine-3-carboxylic acid
CID 63376781
6-chloro-2-N-[3-(2-methoxyethoxy)propyl]pyridine-2,3-diamine
CID 114097569
6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid
CID 106189848
6-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]pyridine-3-carboxylic acid
CID 63380401
6-chloro-2-hexoxypyridine-3-carboxylic acid
CID 63376967

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid?
The IUPAC name of 2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid (CID 113481133) is 2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid is CCCCOCCCNc1nc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid?
The InChIKey is UBZWCOVXAIPXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-2-3-8-19-9-4-7-15-12-10(13(17)18)5-6-11(14)16-12/h5-6H,2-4,7-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid?
2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid has a molecular weight of 286.76 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 113481133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).