2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine

C17H19NOS — CID 106601159

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine
SMILESCc1ccc(C)c(C(N)C2CSc3ccccc3O2)c1
InChIInChI=1S/C17H19NOS/c1-11-7-8-12(2)13(9-11)17(18)15-10-20-16-6-4-3-5-14(16)19-15/h3-9,15,17H,10,18H2,1-2H3
InChIKeyHHOQJRAFERYNSR-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.86
Rot. Bonds2

About 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine

2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine (PubChem CID 106601159) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine
PubChem CID106601159
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine
SMILESCc1ccc(C)c(C(N)C2CSc3ccccc3O2)c1
InChIInChI=1S/C17H19NOS/c1-11-7-8-12(2)13(9-11)17(18)15-10-20-16-6-4-3-5-14(16)19-15/h3-9,15,17H,10,18H2,1-2H3
InChIKeyHHOQJRAFERYNSR-UHFFFAOYSA-N
XLogP3.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-5-methylphenyl)methanamine
CID 106601347
[2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methyl]hydrazine
CID 106602250
3-[amino(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]-5-methylpyridin-2-amine
CID 106601389
2,3-dihydro-1,4-benzodioxin-3-yl-(2,5-dimethylphenyl)methanamine
CID 43198601
[2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylphenyl)methyl]hydrazine
CID 106602146
1-benzofuran-2-yl(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine
CID 106601335
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine
CID 106601327
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 106601575
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
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methylphenyl)ethyl]hydrazine
CID 106602268

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine (CID 106601159) is 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine is Cc1ccc(C)c(C(N)C2CSc3ccccc3O2)c1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine?
The InChIKey is HHOQJRAFERYNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-11-7-8-12(2)13(9-11)17(18)15-10-20-16-6-4-3-5-14(16)19-15/h3-9,15,17H,10,18H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine?
2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine has a molecular weight of 285.41 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine is sourced from PubChem (CID 106601159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).