(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine

C13H18N2O2 — CID 162645454

IUPAC(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine
SMILESCN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
InChIInChI=1S/C13H18N2O2/c1-15-7-3-5-10(15)12-8-16-13-9(14)4-2-6-11(13)17-12/h2,4,6,10,12H,3,5,7-8,14H2,1H3/t10-,12+/m0/s1
InChIKeyNRJVMOFFYPPJEG-CMPLNLGQSA-N
MW234.30 g/mol
LogP1.50
Rot. Bonds1

About (2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine

(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine (PubChem CID 162645454) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine.

Molecular Properties

Compound Name(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine
PubChem CID162645454
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine
SMILESCN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
InChIInChI=1S/C13H18N2O2/c1-15-7-3-5-10(15)12-8-16-13-9(14)4-2-6-11(13)17-12/h2,4,6,10,12H,3,5,7-8,14H2,1H3/t10-,12+/m0/s1
InChIKeyNRJVMOFFYPPJEG-CMPLNLGQSA-N
XLogP1.50
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.50
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 (2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine?
The IUPAC name of (2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine (CID 162645454) is (2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine.
What is the SMILES notation for (2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine?
The canonical SMILES for (2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine is CN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1.
What is the InChIKey of (2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine?
The InChIKey is NRJVMOFFYPPJEG-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15-7-3-5-10(15)12-8-16-13-9(14)4-2-6-11(13)17-12/h2,4,6,10,12H,3,5,7-8,14H2,1H3/t10-,12+/m0/s1.
What are the key properties of (2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine?
(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine has a molecular weight of 234.30 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydro-1,4-benzodioxin-5-amine is sourced from PubChem (CID 162645454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).