[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol

C16H23ClN2O3 — CID 131930656

IUPAC[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol
SMILESOCC1CCCCN1CCNCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H23ClN2O3/c17-14-8-16-15(21-11-22-16)7-12(14)9-18-4-6-19-5-2-1-3-13(19)10-20/h7-8,13,18,20H,1-6,9-11H2
InChIKeyDMQIGGCUMGMJHS-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.01
Rot. Bonds6

About [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol

[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol (PubChem CID 131930656) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol
PubChem CID131930656
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol
SMILESOCC1CCCCN1CCNCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H23ClN2O3/c17-14-8-16-15(21-11-22-16)7-12(14)9-18-4-6-19-5-2-1-3-13(19)10-20/h7-8,13,18,20H,1-6,9-11H2
InChIKeyDMQIGGCUMGMJHS-UHFFFAOYSA-N
XLogP2.01
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.01
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-(ethylamino)ethyl]azepan-2-yl]methanol
CID 116637146
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol
CID 131936846
[1-[2-[(2-cyclohexylpyrimidin-5-yl)methylamino]ethyl]piperidin-2-yl]methanol
CID 131894162
[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
CID 116637812
[1-[2-(propylamino)ethyl]azepan-2-yl]methanol
CID 116637143
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]methanol
CID 23935026
[1-[2-[[1-(2-chlorophenyl)piperidin-4-yl]amino]ethyl]piperidin-2-yl]methanol
CID 131939705
(5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one
CID 42472406
[1-[2-[(1-ethylindol-6-yl)methylamino]ethyl]piperidin-2-yl]methanol
CID 131933824
[1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol
CID 111114761
[1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol
CID 111114718

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol?
The IUPAC name of [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol (CID 131930656) is [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol is OCC1CCCCN1CCNCc1cc2c(cc1Cl)OCO2.
What is the InChIKey of [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol?
The InChIKey is DMQIGGCUMGMJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c17-14-8-16-15(21-11-22-16)7-12(14)9-18-4-6-19-5-2-1-3-13(19)10-20/h7-8,13,18,20H,1-6,9-11H2.
What are the key properties of [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol?
[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol has a molecular weight of 326.82 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol is sourced from PubChem (CID 131930656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).