3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine

C15H17N3OS — CID 106601389

IUPAC3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine
SMILESCc1cnc(N)c(C(N)C2CSc3ccccc3O2)c1
InChIInChI=1S/C15H17N3OS/c1-9-6-10(15(17)18-7-9)14(16)12-8-20-13-5-3-2-4-11(13)19-12/h2-7,12,14H,8,16H2,1H3,(H2,17,18)
InChIKeyFYJKDQXBMORKPP-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.53
Rot. Bonds2

About 3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine

3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine (PubChem CID 106601389) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine.

Molecular Properties

Compound Name3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine
PubChem CID106601389
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine
SMILESCc1cnc(N)c(C(N)C2CSc3ccccc3O2)c1
InChIInChI=1S/C15H17N3OS/c1-9-6-10(15(17)18-7-9)14(16)12-8-20-13-5-3-2-4-11(13)19-12/h2-7,12,14H,8,16H2,1H3,(H2,17,18)
InChIKeyFYJKDQXBMORKPP-UHFFFAOYSA-N
XLogP2.53
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine
CID 106601159
2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-5-methylphenyl)methanamine
CID 106601347
3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine
CID 106601485
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine
CID 106601327
3-[amino(3,4-dihydro-2H-chromen-3-yl)methyl]-5-methylpyridin-2-amine
CID 65411469
[2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methyl]hydrazine
CID 106602250
3-[amino(oxolan-2-yl)methyl]-5-methylpyridin-2-amine
CID 65331488
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
1-benzofuran-2-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine
CID 106601335
[2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylphenyl)methyl]hydrazine
CID 106602146
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine
CID 106601340
(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine
CID 106601230

Frequently Asked Questions

What is the IUPAC name of 3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine?
The IUPAC name of 3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine (CID 106601389) is 3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine.
What is the SMILES notation for 3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine?
The canonical SMILES for 3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine is Cc1cnc(N)c(C(N)C2CSc3ccccc3O2)c1.
What is the InChIKey of 3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine?
The InChIKey is FYJKDQXBMORKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-9-6-10(15(17)18-7-9)14(16)12-8-20-13-5-3-2-4-11(13)19-12/h2-7,12,14H,8,16H2,1H3,(H2,17,18).
What are the key properties of 3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine?
3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine has a molecular weight of 287.39 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine is sourced from PubChem (CID 106601389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).