5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol

C14H18ClNO3 — CID 117456203

IUPAC5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1c(CC2CCCNC2)cc2c(c1Cl)OCCO2
InChIInChI=1S/C14H18ClNO3/c15-12-13(17)10(6-9-2-1-3-16-8-9)7-11-14(12)19-5-4-18-11/h7,9,16-17H,1-6,8H2
InChIKeyIXSNGXCBMSTLMF-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.36
Rot. Bonds2

About 5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol

5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 117456203) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID117456203
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1c(CC2CCCNC2)cc2c(c1Cl)OCCO2
InChIInChI=1S/C14H18ClNO3/c15-12-13(17)10(6-9-2-1-3-16-8-9)7-11-14(12)19-5-4-18-11/h7,9,16-17H,1-6,8H2
InChIKeyIXSNGXCBMSTLMF-UHFFFAOYSA-N
XLogP2.36
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117452568
6-chloro-5-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117456202
6-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117376569
3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 82498563
3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine
CID 117460257
2,4-difluoro-6-(piperidin-3-ylmethyl)phenol
CID 84791352
3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117413184
4-chloro-2-(piperidin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117474188
7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84681333
4-[(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117460260
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)piperidine
CID 117371533
6-(piperidin-3-ylmethyl)-1,3-benzodioxol-4-ol
CID 84797363

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol (CID 117456203) is 5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol is Oc1c(CC2CCCNC2)cc2c(c1Cl)OCCO2.
What is the InChIKey of 5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is IXSNGXCBMSTLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c15-12-13(17)10(6-9-2-1-3-16-8-9)7-11-14(12)19-5-4-18-11/h7,9,16-17H,1-6,8H2.
What are the key properties of 5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 283.75 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 117456203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).