5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile

C11H14N2O2S — CID 115675625

IUPAC5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNCC2COCCO2)s1
InChIInChI=1S/C11H14N2O2S/c12-5-10-1-2-11(16-10)7-13-6-9-8-14-3-4-15-9/h1-2,9,13H,3-4,6-8H2
InChIKeyLLTMPHKXIFFKDQ-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.12
Rot. Bonds4

About 5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile

5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile (PubChem CID 115675625) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile
PubChem CID115675625
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNCC2COCCO2)s1
InChIInChI=1S/C11H14N2O2S/c12-5-10-1-2-11(16-10)7-13-6-9-8-14-3-4-15-9/h1-2,9,13H,3-4,6-8H2
InChIKeyLLTMPHKXIFFKDQ-UHFFFAOYSA-N
XLogP1.12
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 113375007
3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
CID 54893348
5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]thiophene-2-carbonitrile
CID 113250085
5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675503
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115696114
5-[[(3-methylcyclopentyl)methylamino]methyl]thiophene-2-carbonitrile
CID 107411515
1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine
CID 65477569
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile
CID 106787175
5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile
CID 103729242
2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile
CID 54908924
5-[(2,2-dicyclopropylethylamino)methyl]thiophene-2-carbonitrile
CID 115675957
1-(1,4-dioxan-2-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408972

Frequently Asked Questions

What is the IUPAC name of 5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile (CID 115675625) is 5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile is N#Cc1ccc(CNCC2COCCO2)s1.
What is the InChIKey of 5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile?
The InChIKey is LLTMPHKXIFFKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c12-5-10-1-2-11(16-10)7-13-6-9-8-14-3-4-15-9/h1-2,9,13H,3-4,6-8H2.
What are the key properties of 5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile?
5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile has a molecular weight of 238.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).