5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile

C15H16N2O2S — CID 115675335

IUPAC5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile
SMILESCOc1ccc(CNCc2ccc(C#N)s2)cc1OC
InChIInChI=1S/C15H16N2O2S/c1-18-14-6-3-11(7-15(14)19-2)9-17-10-13-5-4-12(8-16)20-13/h3-7,17H,9-10H2,1-2H3
InChIKeySYEHOFPJPYJPJJ-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.93
Rot. Bonds6

About 5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile

5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile (PubChem CID 115675335) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile
PubChem CID115675335
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile
SMILESCOc1ccc(CNCc2ccc(C#N)s2)cc1OC
InChIInChI=1S/C15H16N2O2S/c1-18-14-6-3-11(7-15(14)19-2)9-17-10-13-5-4-12(8-16)20-13/h3-7,17H,9-10H2,1-2H3
InChIKeySYEHOFPJPYJPJJ-UHFFFAOYSA-N
XLogP2.93
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675383
5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743418
1-(3,4-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 62759037
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 737219
5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250060
5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile
CID 111696086
2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride
CID 2976026
2-(5-chlorothiophen-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 103617197
CID 11303039
CID 11303039
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile
CID 115675880
2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile
CID 28702633

Frequently Asked Questions

What is the IUPAC name of 5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile (CID 115675335) is 5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile is COc1ccc(CNCc2ccc(C#N)s2)cc1OC.
What is the InChIKey of 5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile?
The InChIKey is SYEHOFPJPYJPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-18-14-6-3-11(7-15(14)19-2)9-17-10-13-5-4-12(8-16)20-13/h3-7,17H,9-10H2,1-2H3.
What are the key properties of 5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile?
5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile has a molecular weight of 288.37 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).