5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile

C16H18N2OS — CID 115743830

IUPAC5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile
SMILESCC(C)COc1ccccc1NCc1ccc(C#N)s1
InChIInChI=1S/C16H18N2OS/c1-12(2)11-19-16-6-4-3-5-15(16)18-10-14-8-7-13(9-17)20-14/h3-8,12,18H,10-11H2,1-2H3
InChIKeyPZTCXCCCPZPBRF-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.27
Rot. Bonds6

About 5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile

5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile (PubChem CID 115743830) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile
PubChem CID115743830
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile
SMILESCC(C)COc1ccccc1NCc1ccc(C#N)s1
InChIInChI=1S/C16H18N2OS/c1-12(2)11-19-16-6-4-3-5-15(16)18-10-14-8-7-13(9-17)20-14/h3-8,12,18H,10-11H2,1-2H3
InChIKeyPZTCXCCCPZPBRF-UHFFFAOYSA-N
XLogP4.27
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[2-(2-methylpropoxy)anilino]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-[(2-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250104
5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile
CID 113481571
5-[(2-ethylsulfanylanilino)methyl]thiophene-2-carbonitrile
CID 113268266
5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250060
5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743463
5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675634
N-[(2-ethylphenyl)methyl]-2-(2-methylpropoxy)aniline
CID 63453225
methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate
CID 115975897
2-(2-methylpropoxy)-N-(pyridin-2-ylmethyl)aniline
CID 54864900
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline
CID 54800105
5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675860
2-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)aniline
CID 54864920

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile (CID 115743830) is 5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile is CC(C)COc1ccccc1NCc1ccc(C#N)s1.
What is the InChIKey of 5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile?
The InChIKey is PZTCXCCCPZPBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-12(2)11-19-16-6-4-3-5-15(16)18-10-14-8-7-13(9-17)20-14/h3-8,12,18H,10-11H2,1-2H3.
What are the key properties of 5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile?
5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile has a molecular weight of 286.40 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115743830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).