1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine

C13H21NO2S — CID 81102302

IUPAC1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
SMILESCc1cc(C(C)NCC2CCOCO2)c(C)s1
InChIInChI=1S/C13H21NO2S/c1-9-6-13(11(3)17-9)10(2)14-7-12-4-5-15-8-16-12/h6,10,12,14H,4-5,7-8H2,1-3H3
InChIKeyJQLKPXZBNCQNCH-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.78
Rot. Bonds4

About 1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine

1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine (PubChem CID 81102302) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
PubChem CID81102302
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
SMILESCc1cc(C(C)NCC2CCOCO2)c(C)s1
InChIInChI=1S/C13H21NO2S/c1-9-6-13(11(3)17-9)10(2)14-7-12-4-5-15-8-16-12/h6,10,12,14H,4-5,7-8H2,1-3H3
InChIKeyJQLKPXZBNCQNCH-UHFFFAOYSA-N
XLogP2.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 62386041
N-(1,3-dioxan-4-ylmethyl)-1-(5-methylfuran-2-yl)ethanamine
CID 81102675
(1R)-1-(2-chlorophenyl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
CID 81376970
N-(1,3-dioxan-4-ylmethyl)propan-2-amine
CID 81100823
N-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine
CID 81102301
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 79082609
1-(3-chlorophenyl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
CID 81102298
1-(2,5-dimethylthiophen-3-yl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80583978
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 47216645
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43205741
3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]cyclohexan-1-ol
CID 103785809
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propan-1-amine
CID 43200455

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine (CID 81102302) is 1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine is Cc1cc(C(C)NCC2CCOCO2)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine?
The InChIKey is JQLKPXZBNCQNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9-6-13(11(3)17-9)10(2)14-7-12-4-5-15-8-16-12/h6,10,12,14H,4-5,7-8H2,1-3H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine?
1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine has a molecular weight of 255.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine is sourced from PubChem (CID 81102302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).