5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde

C11H12ClNO3 — CID 84702805

IUPAC5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde
SMILESCNCCc1cc(Cl)c(C=O)c2c1OCO2
InChIInChI=1S/C11H12ClNO3/c1-13-3-2-7-4-9(12)8(5-14)11-10(7)15-6-16-11/h4-5,13H,2-3,6H2,1H3
InChIKeyNKRIHWIGTHZHIP-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.64
Rot. Bonds4

About 5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde

5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde (PubChem CID 84702805) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde
PubChem CID84702805
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde
SMILESCNCCc1cc(Cl)c(C=O)c2c1OCO2
InChIInChI=1S/C11H12ClNO3/c1-13-3-2-7-4-9(12)8(5-14)11-10(7)15-6-16-11/h4-5,13H,2-3,6H2,1H3
InChIKeyNKRIHWIGTHZHIP-UHFFFAOYSA-N
XLogP1.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.64
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

8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84702807
7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde
CID 117356137
8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117392272
5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117358525
5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde
CID 117422858
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326
6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
CID 84668516
5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde
CID 117353871
2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 117428025
9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 84698583
6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117476490
6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde
CID 117392013

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde (CID 84702805) is 5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde is CNCCc1cc(Cl)c(C=O)c2c1OCO2.
What is the InChIKey of 5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is NKRIHWIGTHZHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-13-3-2-7-4-9(12)8(5-14)11-10(7)15-6-16-11/h4-5,13H,2-3,6H2,1H3.
What are the key properties of 5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde?
5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 241.67 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 84702805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).