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

C13H19NOS — CID 106601197

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
SMILESCCC(C)C(N)C1CSc2ccccc2O1
InChIInChI=1S/C13H19NOS/c1-3-9(2)13(14)11-8-16-12-7-5-4-6-10(12)15-11/h4-7,9,11,13H,3,8,14H2,1-2H3
InChIKeyDJBNXWZHXLNIAU-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.91
Rot. Bonds3

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

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine (PubChem CID 106601197) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
PubChem CID106601197
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
SMILESCCC(C)C(N)C1CSc2ccccc2O1
InChIInChI=1S/C13H19NOS/c1-3-9(2)13(14)11-8-16-12-7-5-4-6-10(12)15-11/h4-7,9,11,13H,3,8,14H2,1-2H3
InChIKeyDJBNXWZHXLNIAU-UHFFFAOYSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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)-4-methylpentan-1-amine
CID 106601340
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentyl]hydrazine
CID 107895416
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine
CID 106601263
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylpentyl]hydrazine
CID 106602161
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol
CID 106601046
(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine
CID 106601230
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine
CID 106601327
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)-4-methoxy-2-methyl-N-propylbutan-1-amine
CID 106601790
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methoxy-N-methylethanamine
CID 106601476
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)-2-methylbutan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine (CID 106601197) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine is CCC(C)C(N)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine?
The InChIKey is DJBNXWZHXLNIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-3-9(2)13(14)11-8-16-12-7-5-4-6-10(12)15-11/h4-7,9,11,13H,3,8,14H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine has a molecular weight of 237.37 g/mol, XLogP of 2.91, 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)-2-methylbutan-1-amine is sourced from PubChem (CID 106601197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).