1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine

C18H21NOS — CID 106601263

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine
SMILESCCc1ccc(CC(N)C2CSc3ccccc3O2)cc1
InChIInChI=1S/C18H21NOS/c1-2-13-7-9-14(10-8-13)11-15(19)17-12-21-18-6-4-3-5-16(18)20-17/h3-10,15,17H,2,11-12,19H2,1H3
InChIKeyXLMGCIGVLNZVJI-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.67
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine (PubChem CID 106601263) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine
PubChem CID106601263
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine
SMILESCCc1ccc(CC(N)C2CSc3ccccc3O2)cc1
InChIInChI=1S/C18H21NOS/c1-2-13-7-9-14(10-8-13)11-15(19)17-12-21-18-6-4-3-5-16(18)20-17/h3-10,15,17H,2,11-12,19H2,1H3
InChIKeyXLMGCIGVLNZVJI-UHFFFAOYSA-N
XLogP3.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine
CID 106601340
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 106601395
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine
CID 106601289
[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)-4,4,4-trifluorobutan-1-amine
CID 106601203
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine
CID 106601247
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylpentyl]hydrazine
CID 106602161
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,2-dimethylbutan-1-amine
CID 106601449
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol
CID 106601046
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentyl]hydrazine
CID 107895416
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine
CID 106601327

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine (CID 106601263) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine is CCc1ccc(CC(N)C2CSc3ccccc3O2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine?
The InChIKey is XLMGCIGVLNZVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-2-13-7-9-14(10-8-13)11-15(19)17-12-21-18-6-4-3-5-16(18)20-17/h3-10,15,17H,2,11-12,19H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine has a molecular weight of 299.44 g/mol, XLogP of 3.67, 4 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)-2-(4-ethylphenyl)ethanamine is sourced from PubChem (CID 106601263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).