1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine

C16H21NOS — CID 106601729

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine
SMILESC#CCCC(NCCC)C1CSc2ccccc2O1
InChIInChI=1S/C16H21NOS/c1-3-5-8-13(17-11-4-2)15-12-19-16-10-7-6-9-14(16)18-15/h1,6-7,9-10,13,15,17H,4-5,8,11-12H2,2H3
InChIKeyMOILVWBINGFZEC-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.32
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine (PubChem CID 106601729) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine
PubChem CID106601729
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine
SMILESC#CCCC(NCCC)C1CSc2ccccc2O1
InChIInChI=1S/C16H21NOS/c1-3-5-8-13(17-11-4-2)15-12-19-16-10-7-6-9-14(16)18-15/h1,6-7,9-10,13,15,17H,4-5,8,11-12H2,2H3
InChIKeyMOILVWBINGFZEC-UHFFFAOYSA-N
XLogP3.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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)-4-methoxy-2-methyl-N-propylbutan-1-amine
CID 106601790
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)heptylhydrazine
CID 106602182
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)-N-ethyl-3-methylidenepentan-1-amine
CID 106601624
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine
CID 65352058
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-3-phenylpropan-1-amine
CID 106601463
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylpentyl]hydrazine
CID 106602161
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methoxy-N-methylethanamine
CID 106601476
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentyl]hydrazine
CID 107895416
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine
CID 106601340
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-methylidenepentyl]hydrazine
CID 106602324

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine (CID 106601729) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine is C#CCCC(NCCC)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine?
The InChIKey is MOILVWBINGFZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-3-5-8-13(17-11-4-2)15-12-19-16-10-7-6-9-14(16)18-15/h1,6-7,9-10,13,15,17H,4-5,8,11-12H2,2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine has a molecular weight of 275.42 g/mol, XLogP of 3.32, 6 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-propylpent-4-yn-1-amine is sourced from PubChem (CID 106601729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).