[4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol

C13H19BrN2O2 — CID 86781248

IUPAC[4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol
SMILESCc1cc(NCC2(CO)CCOCC2)ncc1Br
InChIInChI=1S/C13H19BrN2O2/c1-10-6-12(15-7-11(10)14)16-8-13(9-17)2-4-18-5-3-13/h6-7,17H,2-5,8-9H2,1H3,(H,15,16)
InChIKeyZUHNEVFXPNIYAI-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.35
Rot. Bonds4

About [4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol

[4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol (PubChem CID 86781248) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is [4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol
PubChem CID86781248
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name[4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol
SMILESCc1cc(NCC2(CO)CCOCC2)ncc1Br
InChIInChI=1S/C13H19BrN2O2/c1-10-6-12(15-7-11(10)14)16-8-13(9-17)2-4-18-5-3-13/h6-7,17H,2-5,8-9H2,1H3,(H,15,16)
InChIKeyZUHNEVFXPNIYAI-UHFFFAOYSA-N
XLogP2.35
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol?
The IUPAC name of [4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol (CID 86781248) is [4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol.
What is the SMILES notation for [4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol?
The canonical SMILES for [4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol is Cc1cc(NCC2(CO)CCOCC2)ncc1Br.
What is the InChIKey of [4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol?
The InChIKey is ZUHNEVFXPNIYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-10-6-12(15-7-11(10)14)16-8-13(9-17)2-4-18-5-3-13/h6-7,17H,2-5,8-9H2,1H3,(H,15,16).
What are the key properties of [4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol?
[4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol has a molecular weight of 315.21 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]oxan-4-yl]methanol is sourced from PubChem (CID 86781248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).