7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde

C11H12ClNO3 — CID 117356137

IUPAC7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde
SMILESCC(C)(N)c1cc(Cl)c(C=O)c2c1OCO2
InChIInChI=1S/C11H12ClNO3/c1-11(2,13)7-3-8(12)6(4-14)9-10(7)16-5-15-9/h3-4H,5,13H2,1-2H3
InChIKeyWPGXCYSCXUASTA-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.08
Rot. Bonds2

About 7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde

7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde (PubChem CID 117356137) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde
PubChem CID117356137
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde
SMILESCC(C)(N)c1cc(Cl)c(C=O)c2c1OCO2
InChIInChI=1S/C11H12ClNO3/c1-11(2,13)7-3-8(12)6(4-14)9-10(7)16-5-15-9/h3-4H,5,13H2,1-2H3
InChIKeyWPGXCYSCXUASTA-UHFFFAOYSA-N
XLogP2.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.08
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

5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde
CID 84702805
6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
CID 84668516
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
8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84702807
8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117392272
2-(7-methyl-1,3-benzodioxol-4-yl)propan-2-amine
CID 117283610
5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde
CID 117422858
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-amine
CID 117327782
4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol
CID 117331402
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine
CID 117330067
7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
CID 84691418

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde (CID 117356137) is 7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde is CC(C)(N)c1cc(Cl)c(C=O)c2c1OCO2.
What is the InChIKey of 7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is WPGXCYSCXUASTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-11(2,13)7-3-8(12)6(4-14)9-10(7)16-5-15-9/h3-4H,5,13H2,1-2H3.
What are the key properties of 7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde?
7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 241.67 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 117356137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).