(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine

C15H16N2O2 — CID 124513814

IUPAC(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine
SMILESN[C@H](Cc1ccccn1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H16N2O2/c16-12(9-11-5-3-4-8-17-11)15-10-18-13-6-1-2-7-14(13)19-15/h1-8,12,15H,9-10,16H2/t12-,15-/m1/s1
InChIKeyXECVDHNODJITAV-IUODEOHRSA-N
MW256.31 g/mol
LogP1.79
Rot. Bonds3

About (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine

(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine (PubChem CID 124513814) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine.

Molecular Properties

Compound Name(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine
PubChem CID124513814
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine
SMILESN[C@H](Cc1ccccn1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H16N2O2/c16-12(9-11-5-3-4-8-17-11)15-10-18-13-6-1-2-7-14(13)19-15/h1-8,12,15H,9-10,16H2/t12-,15-/m1/s1
InChIKeyXECVDHNODJITAV-IUODEOHRSA-N
XLogP1.79
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-4-ylethanamine
CID 124513819
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1,3-thiazol-2-yl)ethanamine
CID 79823829
2-(2,6-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
CID 114932131
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(furan-2-yl)ethanamine
CID 83174856
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(3,5-dimethylphenyl)ethanamine
CID 65352448
1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine
CID 65352505
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,4-trifluorobutan-1-amine
CID 65352554
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(oxan-4-yl)ethanamine
CID 65352240
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
CID 65352808
2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
CID 79700034
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpent-4-en-1-amine
CID 114474946
2,3-dihydro-1,4-benzodioxin-3-yl(phenyl)methanamine
CID 15193417

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine?
The IUPAC name of (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine (CID 124513814) is (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine.
What is the SMILES notation for (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine?
The canonical SMILES for (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine is N[C@H](Cc1ccccn1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine?
The InChIKey is XECVDHNODJITAV-IUODEOHRSA-N. The full InChI is InChI=1S/C15H16N2O2/c16-12(9-11-5-3-4-8-17-11)15-10-18-13-6-1-2-7-14(13)19-15/h1-8,12,15H,9-10,16H2/t12-,15-/m1/s1.
What are the key properties of (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine?
(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine has a molecular weight of 256.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine is sourced from PubChem (CID 124513814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).