2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine

C15H23NO3 — CID 55012635

IUPAC2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine
SMILESCC(C)(C)CCOc1cc2c(cc1CCN)OCO2
InChIInChI=1S/C15H23NO3/c1-15(2,3)5-7-17-12-9-14-13(18-10-19-14)8-11(12)4-6-16/h8-9H,4-7,10,16H2,1-3H3
InChIKeyRCFXQJFMIQOOGT-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.73
Rot. Bonds5

About 2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine

2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine (PubChem CID 55012635) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine
PubChem CID55012635
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine
SMILESCC(C)(C)CCOc1cc2c(cc1CCN)OCO2
InChIInChI=1S/C15H23NO3/c1-15(2,3)5-7-17-12-9-14-13(18-10-19-14)8-11(12)4-6-16/h8-9H,4-7,10,16H2,1-3H3
InChIKeyRCFXQJFMIQOOGT-UHFFFAOYSA-N
XLogP2.73
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine?
The IUPAC name of 2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine (CID 55012635) is 2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine.
What is the SMILES notation for 2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine?
The canonical SMILES for 2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine is CC(C)(C)CCOc1cc2c(cc1CCN)OCO2.
What is the InChIKey of 2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine?
The InChIKey is RCFXQJFMIQOOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-15(2,3)5-7-17-12-9-14-13(18-10-19-14)8-11(12)4-6-16/h8-9H,4-7,10,16H2,1-3H3.
What are the key properties of 2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine?
2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine has a molecular weight of 265.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine is sourced from PubChem (CID 55012635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).