6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine

C18H15NO2S — CID 102336996

IUPAC6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
SMILESNc1cc2c(cc1C(c1ccccc1)c1cccs1)OCO2
InChIInChI=1S/C18H15NO2S/c19-14-10-16-15(20-11-21-16)9-13(14)18(17-7-4-8-22-17)12-5-2-1-3-6-12/h1-10,18H,11,19H2
InChIKeyZUTWXQSFDFOQFI-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.24
Rot. Bonds3

About 6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine

6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 102336996) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID102336996
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
SMILESNc1cc2c(cc1C(c1ccccc1)c1cccs1)OCO2
InChIInChI=1S/C18H15NO2S/c19-14-10-16-15(20-11-21-16)9-13(14)18(17-7-4-8-22-17)12-5-2-1-3-6-12/h1-10,18H,11,19H2
InChIKeyZUTWXQSFDFOQFI-UHFFFAOYSA-N
XLogP4.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine (CID 102336996) is 6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine is Nc1cc2c(cc1C(c1ccccc1)c1cccs1)OCO2.
What is the InChIKey of 6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is ZUTWXQSFDFOQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c19-14-10-16-15(20-11-21-16)9-13(14)18(17-7-4-8-22-17)12-5-2-1-3-6-12/h1-10,18H,11,19H2.
What are the key properties of 6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 309.39 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[phenyl(thiophen-2-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 102336996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).