5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile

C12H16N2OS — CID 115699238

IUPAC5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile
SMILESC=C(C)COCCNCc1cc(C#N)cs1
InChIInChI=1S/C12H16N2OS/c1-10(2)8-15-4-3-14-7-12-5-11(6-13)9-16-12/h5,9,14H,1,3-4,7-8H2,2H3
InChIKeyBDKYAWRRVBTBPU-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.30
Rot. Bonds7

About 5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile

5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile (PubChem CID 115699238) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile
PubChem CID115699238
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile
SMILESC=C(C)COCCNCc1cc(C#N)cs1
InChIInChI=1S/C12H16N2OS/c1-10(2)8-15-4-3-14-7-12-5-11(6-13)9-16-12/h5,9,14H,1,3-4,7-8H2,2H3
InChIKeyBDKYAWRRVBTBPU-UHFFFAOYSA-N
XLogP2.30
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2S)-2,5,5-trimethylmorpholin-4-yl]methyl]thiophene-3-carbonitrile
CID 97880683
5-[[2-(2,2,2-Trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545191
N-[(3-ethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 80247850
N-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82792334
N-[(3-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82958437
5-[[2-(2,2-Difluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 103081001
5-[[(3,3-Difluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile
CID 103731649
5-[[(3,3,3-Trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile
CID 115673621
(3-Ethoxy-propyl)-(3-methyl-thiophen-2-ylmethyl)-amine
CID 2224779
1-methoxy-N-[(3-methylthiophen-2-yl)methyl]propan-2-amine
CID 43177898
(2-Ethoxyethyl)[(thiophen-2-yl)methyl]amine
CID 43387965
(2-Methoxyethyl)[1-(3-methylthiophen-2-yl)ethyl]amine
CID 63992989

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile (CID 115699238) is 5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile is C=C(C)COCCNCc1cc(C#N)cs1.
What is the InChIKey of 5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is BDKYAWRRVBTBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-10(2)8-15-4-3-14-7-12-5-11(6-13)9-16-12/h5,9,14H,1,3-4,7-8H2,2H3.
What are the key properties of 5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile?
5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 236.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 115699238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).