8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

C12H14BrNO3 — CID 117483072

IUPAC8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESCC(CN)c1cc(Br)c(C=O)c2c1OCCO2
InChIInChI=1S/C12H14BrNO3/c1-7(5-14)8-4-10(13)9(6-15)12-11(8)16-2-3-17-12/h4,6-7H,2-3,5,14H2,1H3
InChIKeyFRPKRDXPSBJHIA-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.10
Rot. Bonds3

About 8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (PubChem CID 117483072) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.

Molecular Properties

Compound Name8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
PubChem CID117483072
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESCC(CN)c1cc(Br)c(C=O)c2c1OCCO2
InChIInChI=1S/C12H14BrNO3/c1-7(5-14)8-4-10(13)9(6-15)12-11(8)16-2-3-17-12/h4,6-7H,2-3,5,14H2,1H3
InChIKeyFRPKRDXPSBJHIA-UHFFFAOYSA-N
XLogP2.10
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.10
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-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117481527
6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117484756
2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117483710
8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117496828
5-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117298493
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117432680
6-(1-aminopropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 117342165
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117487656
2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117483712
5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826
2-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117343376

Frequently Asked Questions

What is the IUPAC name of 8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The IUPAC name of 8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (CID 117483072) is 8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.
What is the SMILES notation for 8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The canonical SMILES for 8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is CC(CN)c1cc(Br)c(C=O)c2c1OCCO2.
What is the InChIKey of 8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The InChIKey is FRPKRDXPSBJHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-7(5-14)8-4-10(13)9(6-15)12-11(8)16-2-3-17-12/h4,6-7H,2-3,5,14H2,1H3.
What are the key properties of 8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde has a molecular weight of 300.15 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is sourced from PubChem (CID 117483072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).