[1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine

C15H24N2O3 — CID 140641196

IUPAC[1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine
SMILESNCC1CCN(CCOC2CC=CC3=C2OCCO3)C1
InChIInChI=1S/C15H24N2O3/c16-10-12-4-5-17(11-12)6-7-18-13-2-1-3-14-15(13)20-9-8-19-14/h1,3,12-13H,2,4-11,16H2
InChIKeyJRMYWUAIXTYHEX-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.87
Rot. Bonds5

About [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine

[1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine (PubChem CID 140641196) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine
PubChem CID140641196
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name[1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine
SMILESNCC1CCN(CCOC2CC=CC3=C2OCCO3)C1
InChIInChI=1S/C15H24N2O3/c16-10-12-4-5-17(11-12)6-7-18-13-2-1-3-14-15(13)20-9-8-19-14/h1,3,12-13H,2,4-11,16H2
InChIKeyJRMYWUAIXTYHEX-UHFFFAOYSA-N
XLogP0.87
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,3,5,6-Tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-amine
CID 140641199
[1-[2-(2,3,5,6-Tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]methanamine
CID 140641202
[1-[2-(2,3,5,6-Tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]piperidin-4-yl]methanamine
CID 140641209

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine (CID 140641196) is [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine is NCC1CCN(CCOC2CC=CC3=C2OCCO3)C1.
What is the InChIKey of [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine?
The InChIKey is JRMYWUAIXTYHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c16-10-12-4-5-17(11-12)6-7-18-13-2-1-3-14-15(13)20-9-8-19-14/h1,3,12-13H,2,4-11,16H2.
What are the key properties of [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine?
[1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine has a molecular weight of 280.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,3,5,6-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 140641196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).