4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol

C10H12ClNO3 — CID 117331402

IUPAC4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol
SMILESCC(C)(N)c1c(O)c(Cl)cc2c1OCO2
InChIInChI=1S/C10H12ClNO3/c1-10(2,12)7-8(13)5(11)3-6-9(7)15-4-14-6/h3,13H,4,12H2,1-2H3
InChIKeyXFETZKWMAUFPQU-UHFFFAOYSA-N
MW229.66 g/mol
LogP1.97
Rot. Bonds1

About 4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol

4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol (PubChem CID 117331402) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol
PubChem CID117331402
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol
SMILESCC(C)(N)c1c(O)c(Cl)cc2c1OCO2
InChIInChI=1S/C10H12ClNO3/c1-10(2,12)7-8(13)5(11)3-6-9(7)15-4-14-6/h3,13H,4,12H2,1-2H3
InChIKeyXFETZKWMAUFPQU-UHFFFAOYSA-N
XLogP1.97
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671071
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine
CID 117432295
6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
CID 117335285
2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile
CID 84781934
1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117327780
3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429704
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84680580
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890
4-tert-butyl-6-chloro-1,3-benzodioxole
CID 58363516
6-(2-aminopropyl)-4-chloro-1,3-benzodioxol-5-ol
CID 117331311
5-(2-amino-2-methylpropyl)-1,3-benzodioxol-4-ol
CID 117298709
7-chloro-5-(1-hydroxyethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84693988

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol?
The IUPAC name of 4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol (CID 117331402) is 4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol.
What is the SMILES notation for 4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol?
The canonical SMILES for 4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol is CC(C)(N)c1c(O)c(Cl)cc2c1OCO2.
What is the InChIKey of 4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol?
The InChIKey is XFETZKWMAUFPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-10(2,12)7-8(13)5(11)3-6-9(7)15-4-14-6/h3,13H,4,12H2,1-2H3.
What are the key properties of 4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol?
4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol has a molecular weight of 229.66 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 117331402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).