5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile

C16H18N2S — CID 115675381

IUPAC5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile
SMILESCCC(NCc1ccc(C#N)s1)c1ccc(C)cc1
InChIInChI=1S/C16H18N2S/c1-3-16(13-6-4-12(2)5-7-13)18-11-15-9-8-14(10-17)19-15/h4-9,16,18H,3,11H2,1-2H3
InChIKeyAUIMZOJBHMJHNG-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.17
Rot. Bonds5

About 5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile

5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile (PubChem CID 115675381) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile
PubChem CID115675381
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile
SMILESCCC(NCc1ccc(C#N)s1)c1ccc(C)cc1
InChIInChI=1S/C16H18N2S/c1-3-16(13-6-4-12(2)5-7-13)18-11-15-9-8-14(10-17)19-15/h4-9,16,18H,3,11H2,1-2H3
InChIKeyAUIMZOJBHMJHNG-UHFFFAOYSA-N
XLogP4.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile
CID 115675377
5-[4-[1-(ethylamino)propyl]phenyl]thiophene-2-carbonitrile
CID 55030255
5-[(1-hydroxybutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675340
5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675383
5-[(1-cyanopropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 104586907
5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675860
N-[(5-ethylthiophen-2-yl)methyl]-1-phenylpropan-1-amine
CID 62305737
5-[(1-ethylsulfanylpropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675962
5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675332
5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile
CID 104865144
5-[(1-cyclopentylethylamino)methyl]thiophene-2-carbonitrile
CID 115675878
1-(4-methylphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 103786257

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile (CID 115675381) is 5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile is CCC(NCc1ccc(C#N)s1)c1ccc(C)cc1.
What is the InChIKey of 5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile?
The InChIKey is AUIMZOJBHMJHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-3-16(13-6-4-12(2)5-7-13)18-11-15-9-8-14(10-17)19-15/h4-9,16,18H,3,11H2,1-2H3.
What are the key properties of 5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile?
5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile has a molecular weight of 270.40 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).