5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile

C11H16N2OS — CID 79553072

IUPAC5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile
SMILESCOCCCCNCc1cc(C#N)cs1
InChIInChI=1S/C11H16N2OS/c1-14-5-3-2-4-13-8-11-6-10(7-12)9-15-11/h6,9,13H,2-5,8H2,1H3
InChIKeyOKLNKUPXEZRHAV-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.14
Rot. Bonds7

About 5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile

5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile (PubChem CID 79553072) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile
PubChem CID79553072
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile
SMILESCOCCCCNCc1cc(C#N)cs1
InChIInChI=1S/C11H16N2OS/c1-14-5-3-2-4-13-8-11-6-10(7-12)9-15-11/h6,9,13H,2-5,8H2,1H3
InChIKeyOKLNKUPXEZRHAV-UHFFFAOYSA-N
XLogP2.14
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(hexylamino)methyl]thiophene-3-carbonitrile
CID 79545786
5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile
CID 79544824
4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid
CID 79614369
4-[(4-cyanothiophen-2-yl)methylamino]butanamide
CID 79613775
5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545191
5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 115699238
5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 79553701
5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553008
5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 115673632
5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 103081001
N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide
CID 79553000
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile
CID 79552930

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile (CID 79553072) is 5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile is COCCCCNCc1cc(C#N)cs1.
What is the InChIKey of 5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is OKLNKUPXEZRHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-14-5-3-2-4-13-8-11-6-10(7-12)9-15-11/h6,9,13H,2-5,8H2,1H3.
What are the key properties of 5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile?
5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 224.33 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79553072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).