7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde

C10H10ClNO3 — CID 84691416

IUPAC7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
SMILESNCCc1c(Cl)cc(C=O)c2c1OCO2
InChIInChI=1S/C10H10ClNO3/c11-8-3-6(4-13)9-10(15-5-14-9)7(8)1-2-12/h3-4H,1-2,5,12H2
InChIKeyYWKITTZJPHHVIP-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.38
Rot. Bonds3

About 7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde

7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde (PubChem CID 84691416) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
PubChem CID84691416
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
SMILESNCCc1c(Cl)cc(C=O)c2c1OCO2
InChIInChI=1S/C10H10ClNO3/c11-8-3-6(4-13)9-10(15-5-14-9)7(8)1-2-12/h3-4H,1-2,5,12H2
InChIKeyYWKITTZJPHHVIP-UHFFFAOYSA-N
XLogP1.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.38
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

7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
CID 84691418
7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde
CID 117477965
4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117460094
6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde
CID 117392013
6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde
CID 117462717
8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84702807
3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117460092
2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 84679932
2-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 84679955
5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 117452300
2-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702910
ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
CID 117481047

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde (CID 84691416) is 7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde is NCCc1c(Cl)cc(C=O)c2c1OCO2.
What is the InChIKey of 7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is YWKITTZJPHHVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c11-8-3-6(4-13)9-10(15-5-14-9)7(8)1-2-12/h3-4H,1-2,5,12H2.
What are the key properties of 7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde?
7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 227.65 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 84691416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).