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

C18H20FNO3 — CID 121445232

IUPAC3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC(Oc1cccc2c1OCO2)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO3/c1-20(2)11-10-15(13-6-8-14(19)9-7-13)23-17-5-3-4-16-18(17)22-12-21-16/h3-9,15H,10-12H2,1-2H3
InChIKeyXFCIOLPMKMDDNQ-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.63
Rot. Bonds6

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

3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine (PubChem CID 121445232) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine
PubChem CID121445232
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC(Oc1cccc2c1OCO2)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO3/c1-20(2)11-10-15(13-6-8-14(19)9-7-13)23-17-5-3-4-16-18(17)22-12-21-16/h3-9,15H,10-12H2,1-2H3
InChIKeyXFCIOLPMKMDDNQ-UHFFFAOYSA-N
XLogP3.63
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine (CID 121445232) is 3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine is CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(F)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine?
The InChIKey is XFCIOLPMKMDDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-20(2)11-10-15(13-6-8-14(19)9-7-13)23-17-5-3-4-16-18(17)22-12-21-16/h3-9,15H,10-12H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine?
3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine has a molecular weight of 317.36 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 121445232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).