6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol

C10H12BrNO3 — CID 117437377

IUPAC6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
SMILESCC(N)Cc1cc2c(c(Br)c1O)OCO2
InChIInChI=1S/C10H12BrNO3/c1-5(12)2-6-3-7-10(15-4-14-7)8(11)9(6)13/h3,5,13H,2,4,12H2,1H3
InChIKeyNFXPIMVGLJAVLT-UHFFFAOYSA-N
MW274.11 g/mol
LogP1.77
Rot. Bonds2

About 6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol

6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol (PubChem CID 117437377) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
PubChem CID117437377
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
SMILESCC(N)Cc1cc2c(c(Br)c1O)OCO2
InChIInChI=1S/C10H12BrNO3/c1-5(12)2-6-3-7-10(15-4-14-7)8(11)9(6)13/h3,5,13H,2,4,12H2,1H3
InChIKeyNFXPIMVGLJAVLT-UHFFFAOYSA-N
XLogP1.77
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464914
6-(2-aminopropyl)-4-chloro-1,3-benzodioxol-5-ol
CID 117331311
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117296424
1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117461128
1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117468288
3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117434831
1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117432619
6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol
CID 84710343
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917
7-(2-aminopropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117298618
methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117490165

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol?
The IUPAC name of 6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol (CID 117437377) is 6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol is CC(N)Cc1cc2c(c(Br)c1O)OCO2.
What is the InChIKey of 6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol?
The InChIKey is NFXPIMVGLJAVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-5(12)2-6-3-7-10(15-4-14-7)8(11)9(6)13/h3,5,13H,2,4,12H2,1H3.
What are the key properties of 6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol?
6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol has a molecular weight of 274.11 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol is sourced from PubChem (CID 117437377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).