1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine

C15H21NO2S — CID 106601247

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine
SMILESNC(CCC1CCCO1)C1CSc2ccccc2O1
InChIInChI=1S/C15H21NO2S/c16-12(8-7-11-4-3-9-17-11)14-10-19-15-6-2-1-5-13(15)18-14/h1-2,5-6,11-12,14H,3-4,7-10,16H2
InChIKeyDBTKEXIEIKRAEO-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.83
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine (PubChem CID 106601247) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine
PubChem CID106601247
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine
SMILESNC(CCC1CCCO1)C1CSc2ccccc2O1
InChIInChI=1S/C15H21NO2S/c16-12(8-7-11-4-3-9-17-11)14-10-19-15-6-2-1-5-13(15)18-14/h1-2,5-6,11-12,14H,3-4,7-10,16H2
InChIKeyDBTKEXIEIKRAEO-UHFFFAOYSA-N
XLogP2.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(oxan-2-yl)propan-1-amine
CID 173130870
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 105156538
1,5-bis(oxolan-2-yl)pentan-3-amine
CID 104993652
[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 124675053
1-cyclobutyl-3-(oxan-2-yl)propan-1-amine
CID 105049432
4-(oxolan-2-yl)-1-phenylbutan-2-ol
CID 65162186
3-(oxolan-2-yl)-1-(1-phenylcyclohexyl)propan-1-amine
CID 65164463
1-(oxolan-2-yl)-4-phenylhexan-3-amine
CID 104993677
2-(2-methylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 79421800
1-(2-fluorophenyl)-4-(oxolan-2-yl)butan-2-amine
CID 65164593
1-(2-methylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 63951754

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine (CID 106601247) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine is NC(CCC1CCCO1)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine?
The InChIKey is DBTKEXIEIKRAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c16-12(8-7-11-4-3-9-17-11)14-10-19-15-6-2-1-5-13(15)18-14/h1-2,5-6,11-12,14H,3-4,7-10,16H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine has a molecular weight of 279.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine is sourced from PubChem (CID 106601247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).