3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine

C15H16BrNO4 — CID 175576285

IUPAC3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine
SMILESCNCCC(Oc1cccc2c1OCO2)c1ccc(Br)o1
InChIInChI=1S/C15H16BrNO4/c1-17-8-7-11(10-5-6-14(16)21-10)20-13-4-2-3-12-15(13)19-9-18-12/h2-6,11,17H,7-9H2,1H3
InChIKeyDVWDXKSHGCNVKY-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.50
Rot. Bonds6

About 3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine

3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine (PubChem CID 175576285) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine
PubChem CID175576285
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine
SMILESCNCCC(Oc1cccc2c1OCO2)c1ccc(Br)o1
InChIInChI=1S/C15H16BrNO4/c1-17-8-7-11(10-5-6-14(16)21-10)20-13-4-2-3-12-15(13)19-9-18-12/h2-6,11,17H,7-9H2,1H3
InChIKeyDVWDXKSHGCNVKY-UHFFFAOYSA-N
XLogP3.50
TPSA52.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine (CID 175576285) is 3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine is CNCCC(Oc1cccc2c1OCO2)c1ccc(Br)o1.
What is the InChIKey of 3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine?
The InChIKey is DVWDXKSHGCNVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-17-8-7-11(10-5-6-14(16)21-10)20-13-4-2-3-12-15(13)19-9-18-12/h2-6,11,17H,7-9H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine?
3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine has a molecular weight of 354.20 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 175576285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).