[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol

C16H22F2N2O3 — CID 131936846

IUPAC[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol
SMILESOCC1CCCCN1CCNCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H22F2N2O3/c17-16(18)22-14-5-4-12(9-15(14)23-16)10-19-6-8-20-7-2-1-3-13(20)11-21/h4-5,9,13,19,21H,1-3,6-8,10-11H2
InChIKeyWIPLGAYXSMULAU-UHFFFAOYSA-N
MW328.36 g/mol
LogP1.94
Rot. Bonds6

About [1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol

[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol (PubChem CID 131936846) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is [1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol
PubChem CID131936846
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Name[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol
SMILESOCC1CCCCN1CCNCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H22F2N2O3/c17-16(18)22-14-5-4-12(9-15(14)23-16)10-19-6-8-20-7-2-1-3-13(20)11-21/h4-5,9,13,19,21H,1-3,6-8,10-11H2
InChIKeyWIPLGAYXSMULAU-UHFFFAOYSA-N
XLogP1.94
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[(1-ethylindol-6-yl)methylamino]ethyl]piperidin-2-yl]methanol
CID 131933824
[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol
CID 131930656
[1-[2-[(2-cyclohexylpyrimidin-5-yl)methylamino]ethyl]piperidin-2-yl]methanol
CID 131894162
[1-[2-(ethylamino)ethyl]azepan-2-yl]methanol
CID 116637146
[(2R)-1-(2-phenylethyl)piperidin-2-yl]methanol
CID 26457952
[1-[2-(propylamino)ethyl]azepan-2-yl]methanol
CID 116637143
[1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol
CID 116634212
[1-(2-pyridin-4-ylethyl)piperidin-2-yl]methanol
CID 60649309
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]methanol
CID 23935026
[1-[2-methyl-4-(propylaminomethyl)phenyl]piperidin-2-yl]methanol
CID 62121881
[1-(2-pyridin-4-ylethyl)azepan-2-yl]methanol
CID 116637315
2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine
CID 107911357

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol?
The IUPAC name of [1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol (CID 131936846) is [1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol is OCC1CCCCN1CCNCc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of [1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol?
The InChIKey is WIPLGAYXSMULAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c17-16(18)22-14-5-4-12(9-15(14)23-16)10-19-6-8-20-7-2-1-3-13(20)11-21/h4-5,9,13,19,21H,1-3,6-8,10-11H2.
What are the key properties of [1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol?
[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol has a molecular weight of 328.36 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol is sourced from PubChem (CID 131936846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).