5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile

C13H20N2OS — CID 115675311

IUPAC5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile
SMILESCCCCOCCCNCc1ccc(C#N)s1
InChIInChI=1S/C13H20N2OS/c1-2-3-8-16-9-4-7-15-11-13-6-5-12(10-14)17-13/h5-6,15H,2-4,7-9,11H2,1H3
InChIKeyNOJBNWVIBSOLOL-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.92
Rot. Bonds9

About 5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile

5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile (PubChem CID 115675311) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile
PubChem CID115675311
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile
SMILESCCCCOCCCNCc1ccc(C#N)s1
InChIInChI=1S/C13H20N2OS/c1-2-3-8-16-9-4-7-15-11-13-6-5-12(10-14)17-13/h5-6,15H,2-4,7-9,11H2,1H3
InChIKeyNOJBNWVIBSOLOL-UHFFFAOYSA-N
XLogP2.92
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.92
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-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351
5-[(2-ethoxyethylamino)methyl]thiophene-2-carbonitrile
CID 115675598
5-[(2-ethylsulfinylethylamino)methyl]thiophene-2-carbonitrile
CID 115675853
5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile
CID 115675888
N-[(5-methylthiophen-2-yl)methyl]-2-pentoxyethanamine
CID 62583214
5-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]thiophene-2-carbonitrile
CID 113250087
5-[[(3-methylcyclopentyl)methylamino]methyl]thiophene-2-carbonitrile
CID 107411515
3-[(3-butoxypropylamino)methyl]benzonitrile
CID 83303573
5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675332
3-[(5-cyanothiophen-2-yl)methylamino]-N-(2-methoxyethyl)propanamide
CID 115675704
methyl 2-[5-[(3-propoxypropylamino)methyl]thiophen-2-yl]acetate
CID 82942790
5-[(3-morpholin-4-ylpropylamino)methyl]thiophene-2-carbonitrile
CID 115675326

Frequently Asked Questions

What is the IUPAC name of 5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile (CID 115675311) is 5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile is CCCCOCCCNCc1ccc(C#N)s1.
What is the InChIKey of 5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile?
The InChIKey is NOJBNWVIBSOLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-2-3-8-16-9-4-7-15-11-13-6-5-12(10-14)17-13/h5-6,15H,2-4,7-9,11H2,1H3.
What are the key properties of 5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile?
5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile has a molecular weight of 252.38 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butoxypropylamino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).