3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine

C17H18FNO3 — CID 121445224

IUPAC3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine
SMILESCNCCC(Oc1cccc2c1OCO2)c1ccccc1F
InChIInChI=1S/C17H18FNO3/c1-19-10-9-14(12-5-2-3-6-13(12)18)22-16-8-4-7-15-17(16)21-11-20-15/h2-8,14,19H,9-11H2,1H3
InChIKeyOGWYBBSGTMXCFH-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.28
Rot. Bonds6

About 3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine

3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine (PubChem CID 121445224) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine
PubChem CID121445224
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine
SMILESCNCCC(Oc1cccc2c1OCO2)c1ccccc1F
InChIInChI=1S/C17H18FNO3/c1-19-10-9-14(12-5-2-3-6-13(12)18)22-16-8-4-7-15-17(16)21-11-20-15/h2-8,14,19H,9-11H2,1H3
InChIKeyOGWYBBSGTMXCFH-UHFFFAOYSA-N
XLogP3.28
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine (CID 121445224) is 3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine is CNCCC(Oc1cccc2c1OCO2)c1ccccc1F.
What is the InChIKey of 3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine?
The InChIKey is OGWYBBSGTMXCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3/c1-19-10-9-14(12-5-2-3-6-13(12)18)22-16-8-4-7-15-17(16)21-11-20-15/h2-8,14,19H,9-11H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine?
3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine has a molecular weight of 303.33 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine is sourced from PubChem (CID 121445224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).