4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile

C14H14N2OS — CID 81299793

IUPAC4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
SMILESCOc1ccc(C#N)c(NCc2ccc(C)s2)c1
InChIInChI=1S/C14H14N2OS/c1-10-3-6-13(18-10)9-16-14-7-12(17-2)5-4-11(14)8-15/h3-7,16H,9H2,1-2H3
InChIKeyJMMKWXJBHAFXEO-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.55
Rot. Bonds4

About 4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile

4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile (PubChem CID 81299793) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
PubChem CID81299793
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
SMILESCOc1ccc(C#N)c(NCc2ccc(C)s2)c1
InChIInChI=1S/C14H14N2OS/c1-10-3-6-13(18-10)9-16-14-7-12(17-2)5-4-11(14)8-15/h3-7,16H,9H2,1-2H3
InChIKeyJMMKWXJBHAFXEO-UHFFFAOYSA-N
XLogP3.55
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 43681437
2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 28615853
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 81299253
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530
2-[(2-hydroxyphenyl)methylamino]-4-methoxybenzonitrile
CID 114332634
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675634
2-[(2-chlorophenyl)methylamino]-4-methoxybenzonitrile
CID 81299307
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
4-methoxy-2-(prop-2-enylamino)benzonitrile
CID 81299028
2-[(2,4-dimethoxyphenyl)methylamino]-4-methylbenzonitrile
CID 63362795

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile (CID 81299793) is 4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile is COc1ccc(C#N)c(NCc2ccc(C)s2)c1.
What is the InChIKey of 4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile?
The InChIKey is JMMKWXJBHAFXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-10-3-6-13(18-10)9-16-14-7-12(17-2)5-4-11(14)8-15/h3-7,16H,9H2,1-2H3.
What are the key properties of 4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile?
4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile has a molecular weight of 258.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 81299793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).