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

C11H12ClNO3 — CID 84702807

IUPAC8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESNCCc1cc(Cl)c(C=O)c2c1OCCO2
InChIInChI=1S/C11H12ClNO3/c12-9-5-7(1-2-13)10-11(8(9)6-14)16-4-3-15-10/h5-6H,1-4,13H2
InChIKeyVCLUOPWOSCWOKB-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.42
Rot. Bonds3

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

8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (PubChem CID 84702807) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.

Molecular Properties

Compound Name8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
PubChem CID84702807
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESNCCc1cc(Cl)c(C=O)c2c1OCCO2
InChIInChI=1S/C11H12ClNO3/c12-9-5-7(1-2-13)10-11(8(9)6-14)16-4-3-15-10/h5-6H,1-4,13H2
InChIKeyVCLUOPWOSCWOKB-UHFFFAOYSA-N
XLogP1.42
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.42
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-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117392272
6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117476490
5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde
CID 84702805
8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117448616
7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde
CID 117356137
2-[1-(6-chloro-5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)cyclopropyl]acetic acid
CID 117477904
7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
CID 84691416
2-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 84679955
8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117496828
5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117358525
5-chloro-7-(1-hydroxycyclopropyl)-1,3-benzodioxole-4-carbaldehyde
CID 117353871
2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117396503

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The IUPAC name of 8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (CID 84702807) is 8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.
What is the SMILES notation for 8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The canonical SMILES for 8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is NCCc1cc(Cl)c(C=O)c2c1OCCO2.
What is the InChIKey of 8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The InChIKey is VCLUOPWOSCWOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c12-9-5-7(1-2-13)10-11(8(9)6-14)16-4-3-15-10/h5-6H,1-4,13H2.
What are the key properties of 8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde has a molecular weight of 241.67 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is sourced from PubChem (CID 84702807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).