3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine

C15H17N3OS — CID 106601485

IUPAC3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine
SMILESCNC(c1cccnc1N)C1CSc2ccccc2O1
InChIInChI=1S/C15H17N3OS/c1-17-14(10-5-4-8-18-15(10)16)12-9-20-13-7-3-2-6-11(13)19-12/h2-8,12,14,17H,9H2,1H3,(H2,16,18)
InChIKeyFCCCAQKZWAICGD-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.48
Rot. Bonds3

About 3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine

3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine (PubChem CID 106601485) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine
PubChem CID106601485
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine
SMILESCNC(c1cccnc1N)C1CSc2ccccc2O1
InChIInChI=1S/C15H17N3OS/c1-17-14(10-5-4-8-18-15(10)16)12-9-20-13-7-3-2-6-11(13)19-12/h2-8,12,14,17H,9H2,1H3,(H2,16,18)
InChIKeyFCCCAQKZWAICGD-UHFFFAOYSA-N
XLogP2.48
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(methylamino)ethyl]pyridin-2-amine
CID 106601510
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methyl-3-pyridinyl)methanamine
CID 106601546
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-pyrazin-2-ylmethanamine
CID 106601582
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 106601575
3-[methylamino(1,4-oxathian-2-yl)methyl]pyridin-2-amine
CID 79962941
1-(2,6-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylmethanamine
CID 106601524
3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine
CID 106601389
3-[1,4-dioxan-2-yl(methylamino)methyl]pyridin-2-amine
CID 65352984
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 106601570
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine
CID 106601563
3-[methylamino-(4-methylmorpholin-2-yl)methyl]pyridin-2-amine
CID 79093449
N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine
CID 106601718

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine?
The IUPAC name of 3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine (CID 106601485) is 3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine.
What is the SMILES notation for 3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine?
The canonical SMILES for 3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine is CNC(c1cccnc1N)C1CSc2ccccc2O1.
What is the InChIKey of 3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine?
The InChIKey is FCCCAQKZWAICGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-17-14(10-5-4-8-18-15(10)16)12-9-20-13-7-3-2-6-11(13)19-12/h2-8,12,14,17H,9H2,1H3,(H2,16,18).
What are the key properties of 3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine?
3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine has a molecular weight of 287.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine is sourced from PubChem (CID 106601485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).