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

C12H14ClNO3 — CID 117392272

IUPAC8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESCC(N)Cc1cc(Cl)c(C=O)c2c1OCCO2
InChIInChI=1S/C12H14ClNO3/c1-7(14)4-8-5-10(13)9(6-15)12-11(8)16-2-3-17-12/h5-7H,2-4,14H2,1H3
InChIKeyAFJGBLXPGHAZEF-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.81
Rot. Bonds3

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

8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (PubChem CID 117392272) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.

Molecular Properties

Compound Name8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
PubChem CID117392272
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESCC(N)Cc1cc(Cl)c(C=O)c2c1OCCO2
InChIInChI=1S/C12H14ClNO3/c1-7(14)4-8-5-10(13)9(6-15)12-11(8)16-2-3-17-12/h5-7H,2-4,14H2,1H3
InChIKeyAFJGBLXPGHAZEF-UHFFFAOYSA-N
XLogP1.81
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.81
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
6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117484756
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
5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117358525
7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde
CID 117356137
1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine
CID 117431271
8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117448616
1-(2,4,5-trichlorophenyl)propan-2-amine;hydrochloride
CID 3041172
2-[1-(6-chloro-5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)cyclopropyl]acetic acid
CID 117477904
1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine
CID 117396096
8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117483072

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The IUPAC name of 8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (CID 117392272) is 8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.
What is the SMILES notation for 8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The canonical SMILES for 8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is CC(N)Cc1cc(Cl)c(C=O)c2c1OCCO2.
What is the InChIKey of 8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The InChIKey is AFJGBLXPGHAZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7(14)4-8-5-10(13)9(6-15)12-11(8)16-2-3-17-12/h5-7H,2-4,14H2,1H3.
What are the key properties of 8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde has a molecular weight of 255.70 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is sourced from PubChem (CID 117392272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).