5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol

C12H16BrNO3 — CID 117486416

IUPAC5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESCC(CCN)c1c(O)c(Br)cc2c1OCCO2
InChIInChI=1S/C12H16BrNO3/c1-7(2-3-14)10-11(15)8(13)6-9-12(10)17-5-4-16-9/h6-7,15H,2-5,14H2,1H3
InChIKeyLBOYBGWIXDTNNJ-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.38
Rot. Bonds3

About 5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol

5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 117486416) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID117486416
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESCC(CCN)c1c(O)c(Br)cc2c1OCCO2
InChIInChI=1S/C12H16BrNO3/c1-7(2-3-14)10-11(15)8(13)6-9-12(10)17-5-4-16-9/h6-7,15H,2-5,14H2,1H3
InChIKeyLBOYBGWIXDTNNJ-UHFFFAOYSA-N
XLogP2.38
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 117359405
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917
6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117319949
3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine
CID 117468293
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117486400
2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117483712
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117323253
6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol
CID 84710343
4-(4-aminobutan-2-yl)-2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117497465
2-(4-aminobutan-2-yl)-6-bromo-3-fluorophenol
CID 117409448

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol (CID 117486416) is 5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol is CC(CCN)c1c(O)c(Br)cc2c1OCCO2.
What is the InChIKey of 5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is LBOYBGWIXDTNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-7(2-3-14)10-11(15)8(13)6-9-12(10)17-5-4-16-9/h6-7,15H,2-5,14H2,1H3.
What are the key properties of 5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol?
5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 302.17 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 117486416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).