6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

C15H18ClNO3 — CID 117476490

IUPAC6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESO=Cc1c(Cl)cc(CC2CCNCC2)c2c1OCCO2
InChIInChI=1S/C15H18ClNO3/c16-13-8-11(7-10-1-3-17-4-2-10)14-15(12(13)9-18)20-6-5-19-14/h8-10,17H,1-7H2
InChIKeyDXEJXIKYAIJWTG-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.47
Rot. Bonds3

About 6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (PubChem CID 117476490) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.

Molecular Properties

Compound Name6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
PubChem CID117476490
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESO=Cc1c(Cl)cc(CC2CCNCC2)c2c1OCCO2
InChIInChI=1S/C15H18ClNO3/c16-13-8-11(7-10-1-3-17-4-2-10)14-15(12(13)9-18)20-6-5-19-14/h8-10,17H,1-7H2
InChIKeyDXEJXIKYAIJWTG-UHFFFAOYSA-N
XLogP2.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 117476646
8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84702807
5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde
CID 117422858
8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117392272
4-[(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117460260
4-[(6-chloro-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117387532
4-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117408323
5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde
CID 84702805
4-hydroxy-2-(piperidin-4-ylmethyl)benzaldehyde
CID 117312812
8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117448616
4-[(6-chloro-4-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117423270
4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117413201

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The IUPAC name of 6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (CID 117476490) is 6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.
What is the SMILES notation for 6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The canonical SMILES for 6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is O=Cc1c(Cl)cc(CC2CCNCC2)c2c1OCCO2.
What is the InChIKey of 6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The InChIKey is DXEJXIKYAIJWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c16-13-8-11(7-10-1-3-17-4-2-10)14-15(12(13)9-18)20-6-5-19-14/h8-10,17H,1-7H2.
What are the key properties of 6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde has a molecular weight of 295.77 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is sourced from PubChem (CID 117476490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).