methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate

C12H18N2O3 — CID 82715949

IUPACmethyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNOCC(C)C)nc1
InChIInChI=1S/C12H18N2O3/c1-9(2)8-17-14-7-11-5-4-10(6-13-11)12(15)16-3/h4-6,9,14H,7-8H2,1-3H3
InChIKeyLURSKFFBCKKULI-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.55
Rot. Bonds6

About methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate

methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate (PubChem CID 82715949) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate
PubChem CID82715949
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNOCC(C)C)nc1
InChIInChI=1S/C12H18N2O3/c1-9(2)8-17-14-7-11-5-4-10(6-13-11)12(15)16-3/h4-6,9,14H,7-8H2,1-3H3
InChIKeyLURSKFFBCKKULI-UHFFFAOYSA-N
XLogP1.55
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[[(2-hydroxy-3-methylbutyl)amino]methyl]pyridine-3-carboxylate
CID 113492195
methyl 6-(3-methylbutylsulfonylmethyl)pyridine-3-carboxylate
CID 107746781
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]pyridine-3-carboxylate
CID 103189691
methyl 6-(pyridin-2-ylmethoxymethyl)pyridine-3-carboxylate
CID 83214326
methyl 6-(3-methylbutan-2-ylsulfanylmethyl)pyridine-3-carboxylate
CID 107746223
methyl 6-[(2-methylprop-2-enylamino)methyl]pyridine-3-carboxylate
CID 114616881
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
methyl 6-[(1,2-oxazol-3-ylmethylamino)methyl]pyridine-3-carboxylate
CID 81170020
methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate
CID 115359742
methyl 6-(3-aminopropyl)pyridine-3-carboxylate
CID 57039015

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate (CID 82715949) is methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNOCC(C)C)nc1.
What is the InChIKey of methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate?
The InChIKey is LURSKFFBCKKULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9(2)8-17-14-7-11-5-4-10(6-13-11)12(15)16-3/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate?
methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 82715949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).