2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid

C13H18ClN3O2 — CID 61404286

IUPAC2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid
SMILESCNCC1CCCN(c2cc(C(=O)O)cc(Cl)n2)C1
InChIInChI=1S/C13H18ClN3O2/c1-15-7-9-3-2-4-17(8-9)12-6-10(13(18)19)5-11(14)16-12/h5-6,9,15H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyKIKAITPWQCWXOU-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.87
Rot. Bonds4

About 2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid

2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid (PubChem CID 61404286) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid
PubChem CID61404286
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid
SMILESCNCC1CCCN(c2cc(C(=O)O)cc(Cl)n2)C1
InChIInChI=1S/C13H18ClN3O2/c1-15-7-9-3-2-4-17(8-9)12-6-10(13(18)19)5-11(14)16-12/h5-6,9,15H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyKIKAITPWQCWXOU-UHFFFAOYSA-N
XLogP1.87
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[3-(methoxymethyl)piperidin-1-yl]pyridine-4-carboxylic acid
CID 106587160
2-chloro-6-(3-methylpiperidin-1-yl)pyridine-4-carboxylic acid
CID 43166580
5-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 61404189
6-chloro-2-[3-(methylaminomethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 55183258
2-chloro-6-(4-ethyl-3-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 63620736
2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carboxylic acid
CID 113378557
2-chloro-6-(3,4-dihydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid
CID 106669843
2-ethyl-6-(3-ethylpiperidin-1-yl)pyridine-4-carboxylic acid
CID 113380150
2-chloro-6-(2-methylpyrrolidin-1-yl)pyridine-4-carboxylic acid
CID 60973947
2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid
CID 55139980
2-[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-3-yl]acetamide
CID 133356015
1-(6-chloro-2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 121204774

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid (CID 61404286) is 2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid is CNCC1CCCN(c2cc(C(=O)O)cc(Cl)n2)C1.
What is the InChIKey of 2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid?
The InChIKey is KIKAITPWQCWXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-15-7-9-3-2-4-17(8-9)12-6-10(13(18)19)5-11(14)16-12/h5-6,9,15H,2-4,7-8H2,1H3,(H,18,19).
What are the key properties of 2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid?
2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 283.76 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 61404286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).