6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid

C12H18N2O3S — CID 114163806

IUPAC6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCSCC(C)(O)CNCc1cccc(C(=O)O)n1
InChIInChI=1S/C12H18N2O3S/c1-12(17,8-18-2)7-13-6-9-4-3-5-10(14-9)11(15)16/h3-5,13,17H,6-8H2,1-2H3,(H,15,16)
InChIKeyZQHCQWZUORODMD-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.98
Rot. Bonds7

About 6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid

6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 114163806) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID114163806
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCSCC(C)(O)CNCc1cccc(C(=O)O)n1
InChIInChI=1S/C12H18N2O3S/c1-12(17,8-18-2)7-13-6-9-4-3-5-10(14-9)11(15)16/h3-5,13,17H,6-8H2,1-2H3,(H,15,16)
InChIKeyZQHCQWZUORODMD-UHFFFAOYSA-N
XLogP0.98
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid
CID 106904961
6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]pyridine-2-carboxylic acid
CID 114150255
6-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]pyridine-2-carboxylic acid
CID 106278506
2-methyl-1-methylsulfanyl-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 111437059
6-[(2,2,3,3-tetrafluoropropylamino)methyl]pyridine-2-carboxylic acid
CID 114169680
N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-6-methylpyridine-2-carboxamide
CID 95773940
6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid
CID 106904962
ethane;6-(methylaminomethyl)pyridine-2-carboxylic acid
CID 166148097
6-[(2-ethylbutylamino)methyl]pyridine-2-carboxylic acid
CID 106904993
6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid
CID 106190462
6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid
CID 106904745
6-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]pyridine-2-carboxylic acid
CID 106904472

Frequently Asked Questions

What is the IUPAC name of 6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid (CID 114163806) is 6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid is CSCC(C)(O)CNCc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is ZQHCQWZUORODMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(17,8-18-2)7-13-6-9-4-3-5-10(14-9)11(15)16/h3-5,13,17H,6-8H2,1-2H3,(H,15,16).
What are the key properties of 6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid?
6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 114163806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).