5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile

C16H18N2S — CID 79545043

IUPAC5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile
SMILESCCCC(NCc1cc(C#N)cs1)c1ccccc1
InChIInChI=1S/C16H18N2S/c1-2-6-16(14-7-4-3-5-8-14)18-11-15-9-13(10-17)12-19-15/h3-5,7-9,12,16,18H,2,6,11H2,1H3
InChIKeyVGOLXXIISCDWDF-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.25
Rot. Bonds6

About 5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile

5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile (PubChem CID 79545043) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile
PubChem CID79545043
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile
SMILESCCCC(NCc1cc(C#N)cs1)c1ccccc1
InChIInChI=1S/C16H18N2S/c1-2-6-16(14-7-4-3-5-8-14)18-11-15-9-13(10-17)12-19-15/h3-5,7-9,12,16,18H,2,6,11H2,1H3
InChIKeyVGOLXXIISCDWDF-UHFFFAOYSA-N
XLogP4.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1-phenylpropylamino)methyl]thiophene-3-carbonitrile
CID 79553082
5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile
CID 79544750
5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
CID 81380013
5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
CID 81376652
4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380017
5-[[1-(2-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545419
5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile
CID 79614341
5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile
CID 79614141
5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79553149
5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
CID 79614263
5-butylthiophene-3-carbonitrile
CID 174913029
5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile
CID 79605584

Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile (CID 79545043) is 5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile is CCCC(NCc1cc(C#N)cs1)c1ccccc1.
What is the InChIKey of 5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is VGOLXXIISCDWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-2-6-16(14-7-4-3-5-8-14)18-11-15-9-13(10-17)12-19-15/h3-5,7-9,12,16,18H,2,6,11H2,1H3.
What are the key properties of 5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile?
5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 270.40 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79545043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).