4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid

C14H20N2O3 — CID 62392237

IUPAC4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid
SMILESCN(Cc1ccncc1)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H20N2O3/c1-16(10-12-2-6-15-7-3-12)11-14(13(17)18)4-8-19-9-5-14/h2-3,6-7H,4-5,8-11H2,1H3,(H,17,18)
InChIKeyQYAQLBQSLANDQB-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.39
Rot. Bonds5

About 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid

4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 62392237) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID62392237
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid
SMILESCN(Cc1ccncc1)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H20N2O3/c1-16(10-12-2-6-15-7-3-12)11-14(13(17)18)4-8-19-9-5-14/h2-3,6-7H,4-5,8-11H2,1H3,(H,17,18)
InChIKeyQYAQLBQSLANDQB-UHFFFAOYSA-N
XLogP1.39
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid (CID 62392237) is 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid is CN(Cc1ccncc1)CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is QYAQLBQSLANDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-16(10-12-2-6-15-7-3-12)11-14(13(17)18)4-8-19-9-5-14/h2-3,6-7H,4-5,8-11H2,1H3,(H,17,18).
What are the key properties of 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid?
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62392237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).