1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine

C17H19NOS — CID 106601575

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
SMILESCNC(c1ccc(C)cc1)C1CSc2ccccc2O1
InChIInChI=1S/C17H19NOS/c1-12-7-9-13(10-8-12)17(18-2)15-11-20-16-6-4-3-5-14(16)19-15/h3-10,15,17-18H,11H2,1-2H3
InChIKeyVNRZFBRAPYJXAL-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.81
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine (PubChem CID 106601575) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
PubChem CID106601575
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
SMILESCNC(c1ccc(C)cc1)C1CSc2ccccc2O1
InChIInChI=1S/C17H19NOS/c1-12-7-9-13(10-8-12)17(18-2)15-11-20-16-6-4-3-5-14(16)19-15/h3-10,15,17-18H,11H2,1-2H3
InChIKeyVNRZFBRAPYJXAL-UHFFFAOYSA-N
XLogP3.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylmethanamine
CID 106601524
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)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 106601570
[2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylphenyl)methyl]hydrazine
CID 106602146
[2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methyl]hydrazine
CID 106602250
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-pyrazin-2-ylmethanamine
CID 106601582
3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine
CID 106601485
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine
CID 106601563
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methylphenyl)ethyl]hydrazine
CID 106602268
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methoxy-N-methylethanamine
CID 106601476
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine
CID 106601595
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,2-dimethylbutan-1-amine
CID 106601449

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine (CID 106601575) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine is CNC(c1ccc(C)cc1)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine?
The InChIKey is VNRZFBRAPYJXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-12-7-9-13(10-8-12)17(18-2)15-11-20-16-6-4-3-5-14(16)19-15/h3-10,15,17-18H,11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine has a molecular weight of 285.41 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine is sourced from PubChem (CID 106601575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).