1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine

C16H23NOS — CID 106601624

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NCC)C1CSc2ccccc2O1
InChIInChI=1S/C16H23NOS/c1-4-12(3)10-13(17-5-2)15-11-19-16-9-7-6-8-14(16)18-15/h6-9,13,15,17H,3-5,10-11H2,1-2H3
InChIKeyUZWGXAFSXWSPHZ-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.87
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine (PubChem CID 106601624) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine
PubChem CID106601624
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NCC)C1CSc2ccccc2O1
InChIInChI=1S/C16H23NOS/c1-4-12(3)10-13(17-5-2)15-11-19-16-9-7-6-8-14(16)18-15/h6-9,13,15,17H,3-5,10-11H2,1-2H3
InChIKeyUZWGXAFSXWSPHZ-UHFFFAOYSA-N
XLogP3.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-methylidenepentyl]hydrazine
CID 106602324
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,4-dimethylpent-4-en-1-amine
CID 106601538
N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine
CID 106601718
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylpentyl]hydrazine
CID 106602161
N-[2,3-dihydro-1,4-benzoxathiin-2-yl(2,3-dihydrofuran-5-yl)methyl]ethanamine
CID 106601619
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methoxy-N-methylethanamine
CID 106601476
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine
CID 106601729
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine
CID 105163853
[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)heptylhydrazine
CID 106602182
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)-2-methylbutan-1-amine
CID 106601197

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine (CID 106601624) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine is C=C(CC)CC(NCC)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine?
The InChIKey is UZWGXAFSXWSPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-4-12(3)10-13(17-5-2)15-11-19-16-9-7-6-8-14(16)18-15/h6-9,13,15,17H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine has a molecular weight of 277.43 g/mol, XLogP of 3.87, 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-ethyl-3-methylidenepentan-1-amine is sourced from PubChem (CID 106601624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).