methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate

C13H20N2O3 — CID 115359742

IUPACmethyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNCC(C)(C)CO)nc1
InChIInChI=1S/C13H20N2O3/c1-13(2,9-16)8-14-7-11-5-4-10(6-15-11)12(17)18-3/h4-6,14,16H,7-9H2,1-3H3
InChIKeySAOSVYZCZYWAQQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.98
Rot. Bonds6

About methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate

methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate (PubChem CID 115359742) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate
PubChem CID115359742
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNCC(C)(C)CO)nc1
InChIInChI=1S/C13H20N2O3/c1-13(2,9-16)8-14-7-11-5-4-10(6-15-11)12(17)18-3/h4-6,14,16H,7-9H2,1-3H3
InChIKeySAOSVYZCZYWAQQ-UHFFFAOYSA-N
XLogP0.98
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-[(2-methylprop-2-enylamino)methyl]pyridine-3-carboxylate
CID 114616881
methyl 6-[(1,2-oxazol-3-ylmethylamino)methyl]pyridine-3-carboxylate
CID 81170020
methyl 6-[[(2-hydroxy-3-methylbutyl)amino]methyl]pyridine-3-carboxylate
CID 113492195
methyl 6-[(pyridazin-3-ylmethylamino)methyl]pyridine-3-carboxylate
CID 106895872
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate
CID 114248126
methyl 6-[[(4-methyl-3-pyridinyl)methylamino]methyl]pyridine-3-carboxylate
CID 114955599
methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate
CID 82715949
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
methyl 6-[[(3-hydroxycyclohexyl)methylamino]methyl]pyridine-3-carboxylate
CID 106132514
methyl 6-(3-aminopropyl)pyridine-3-carboxylate
CID 57039015

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate (CID 115359742) is methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNCC(C)(C)CO)nc1.
What is the InChIKey of methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate?
The InChIKey is SAOSVYZCZYWAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,9-16)8-14-7-11-5-4-10(6-15-11)12(17)18-3/h4-6,14,16H,7-9H2,1-3H3.
What are the key properties of methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate?
methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 115359742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).