2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile

C17H18N2OS — CID 106261258

IUPAC2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile
SMILESCOc1ccccc1CCNc1cccc(SC)c1C#N
InChIInChI=1S/C17H18N2OS/c1-20-16-8-4-3-6-13(16)10-11-19-15-7-5-9-17(21-2)14(15)12-18/h3-9,19H,10-11H2,1-2H3
InChIKeyYVYMBQPIMCUDMG-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.94
Rot. Bonds6

About 2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile

2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile (PubChem CID 106261258) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile
PubChem CID106261258
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile
SMILESCOc1ccccc1CCNc1cccc(SC)c1C#N
InChIInChI=1S/C17H18N2OS/c1-20-16-8-4-3-6-13(16)10-11-19-15-7-5-9-17(21-2)14(15)12-18/h3-9,19H,10-11H2,1-2H3
InChIKeyYVYMBQPIMCUDMG-UHFFFAOYSA-N
XLogP3.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-2-(2-methylsulfanylanilino)acetamide
CID 86910700
2-[2-(cyclopenten-1-yl)ethylamino]-6-methylsulfanylbenzonitrile
CID 106173597
3-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259906
2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile
CID 106034792
2-[2-(2-hydroxyethyl)phenoxy]-6-methylsulfanylbenzonitrile
CID 107712411
2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid
CID 113385439
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile
CID 106261278
methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
CID 114283806
3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile
CID 168972913
2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107644712
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385585

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile (CID 106261258) is 2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile is COc1ccccc1CCNc1cccc(SC)c1C#N.
What is the InChIKey of 2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile?
The InChIKey is YVYMBQPIMCUDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-20-16-8-4-3-6-13(16)10-11-19-15-7-5-9-17(21-2)14(15)12-18/h3-9,19H,10-11H2,1-2H3.
What are the key properties of 2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile?
2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile has a molecular weight of 298.41 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 106261258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).