6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid

C13H16N2O2 — CID 106231878

IUPAC6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid
SMILESC#CC(CCC)NCc1cccc(C(=O)O)n1
InChIInChI=1S/C13H16N2O2/c1-3-6-10(4-2)14-9-11-7-5-8-12(15-11)13(16)17/h2,5,7-8,10,14H,3,6,9H2,1H3,(H,16,17)
InChIKeyRVLFPEWKVIFGSO-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.67
Rot. Bonds6

About 6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid

6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 106231878) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid
PubChem CID106231878
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid
SMILESC#CC(CCC)NCc1cccc(C(=O)O)n1
InChIInChI=1S/C13H16N2O2/c1-3-6-10(4-2)14-9-11-7-5-8-12(15-11)13(16)17/h2,5,7-8,10,14H,3,6,9H2,1H3,(H,16,17)
InChIKeyRVLFPEWKVIFGSO-UHFFFAOYSA-N
XLogP1.67
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid
CID 106231059
N-(quinolin-2-ylmethyl)hex-1-yn-3-amine
CID 106227146
ethane;6-(methylaminomethyl)pyridine-2-carboxylic acid
CID 166148097
6-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]pyridine-2-carboxylic acid
CID 106904908
6-[[(4-amino-4-oxobutan-2-yl)amino]methyl]pyridine-2-carboxylic acid
CID 106905000
6-[(2-ethylbutylamino)methyl]pyridine-2-carboxylic acid
CID 106904993
3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol
CID 106227360
N-hex-1-yn-3-yl-6-methylpyridine-2-carboxamide
CID 103528407
6-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]pyridine-2-carboxylic acid
CID 106904538
6-[(1-thiophen-2-ylethylamino)methyl]pyridine-2-carboxylic acid
CID 106904477
6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid
CID 106904745
6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid
CID 106904840

Frequently Asked Questions

What is the IUPAC name of 6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid (CID 106231878) is 6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid is C#CC(CCC)NCc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is RVLFPEWKVIFGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-6-10(4-2)14-9-11-7-5-8-12(15-11)13(16)17/h2,5,7-8,10,14H,3,6,9H2,1H3,(H,16,17).
What are the key properties of 6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid?
6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106231878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).