1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine

C14H16N2O2S — CID 55109906

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
SMILESCC(NCc1cncs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N2O2S/c1-10(16-8-12-7-15-9-19-12)11-2-3-13-14(6-11)18-5-4-17-13/h2-3,6-7,9-10,16H,4-5,8H2,1H3
InChIKeyPQZUJNWLRRPLIZ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.77
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine (PubChem CID 55109906) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
PubChem CID55109906
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
SMILESCC(NCc1cncs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N2O2S/c1-10(16-8-12-7-15-9-19-12)11-2-3-13-14(6-11)18-5-4-17-13/h2-3,6-7,9-10,16H,4-5,8H2,1H3
InChIKeyPQZUJNWLRRPLIZ-UHFFFAOYSA-N
XLogP2.77
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732234
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60982911
1-(3,5-dimethylphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732390
(1R)-1-phenyl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 81351888
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
1-pyridin-4-yl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 62758658
(1S)-1-(3-fluorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 81365024
(1R)-1-(3-chlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 81366485
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 79569729
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43195767
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol
CID 106840592
[5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]methyl]furan-2-yl]methanol
CID 64579003

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine (CID 55109906) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine is CC(NCc1cncs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The InChIKey is PQZUJNWLRRPLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10(16-8-12-7-15-9-19-12)11-2-3-13-14(6-11)18-5-4-17-13/h2-3,6-7,9-10,16H,4-5,8H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine has a molecular weight of 276.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 55109906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).