1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine

C17H27NO2S — CID 106601790

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine
SMILESCCCNC(C(C)CCOC)C1CSc2ccccc2O1
InChIInChI=1S/C17H27NO2S/c1-4-10-18-17(13(2)9-11-19-3)15-12-21-16-8-6-5-7-14(16)20-15/h5-8,13,15,17-18H,4,9-12H2,1-3H3
InChIKeyBGCVAGRMVLMUNH-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.58
Rot. Bonds8

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine (PubChem CID 106601790) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine
PubChem CID106601790
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine
SMILESCCCNC(C(C)CCOC)C1CSc2ccccc2O1
InChIInChI=1S/C17H27NO2S/c1-4-10-18-17(13(2)9-11-19-3)15-12-21-16-8-6-5-7-14(16)20-15/h5-8,13,15,17-18H,4,9-12H2,1-3H3
InChIKeyBGCVAGRMVLMUNH-UHFFFAOYSA-N
XLogP3.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentyl]hydrazine
CID 107895416
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)-N-propylpent-4-yn-1-amine
CID 106601729
N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine
CID 106601791
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
1-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-N-propylpentan-1-amine
CID 107894211
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methoxy-N-methylethanamine
CID 106601476
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine
CID 106601340
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)heptylhydrazine
CID 106602182
N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine
CID 106601718
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol
CID 106601046
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methylhexan-1-ol
CID 106600918

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine (CID 106601790) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine is CCCNC(C(C)CCOC)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine?
The InChIKey is BGCVAGRMVLMUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-4-10-18-17(13(2)9-11-19-3)15-12-21-16-8-6-5-7-14(16)20-15/h5-8,13,15,17-18H,4,9-12H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine has a molecular weight of 309.47 g/mol, XLogP of 3.58, 8 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)-4-methoxy-2-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 106601790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).