2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile

C13H18N2OS — CID 113385585

IUPAC2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile
SMILESCOCCC(C)Nc1cccc(SC)c1C#N
InChIInChI=1S/C13H18N2OS/c1-10(7-8-16-2)15-12-5-4-6-13(17-3)11(12)9-14/h4-6,10,15H,7-8H2,1-3H3
InChIKeyZZRKJJGWXRBRSJ-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.12
Rot. Bonds6

About 2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile

2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile (PubChem CID 113385585) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile
PubChem CID113385585
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile
SMILESCOCCC(C)Nc1cccc(SC)c1C#N
InChIInChI=1S/C13H18N2OS/c1-10(7-8-16-2)15-12-5-4-6-13(17-3)11(12)9-14/h4-6,10,15H,7-8H2,1-3H3
InChIKeyZZRKJJGWXRBRSJ-UHFFFAOYSA-N
XLogP3.12
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385604
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile
CID 106157703
2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113457810
2-fluoro-N-(4-methoxybutan-2-yl)-3-methylaniline
CID 115923356
3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid
CID 113416001
2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
CID 78997304
2-(2-cyano-3-fluoroanilino)-4-methoxybutanoic acid
CID 79513203
N-(4-methoxybutan-2-yl)-2-(2-methoxyethyl)aniline
CID 102849074
2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile
CID 113467758
methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
CID 114283806
2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile
CID 106034792
2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid
CID 113385439

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile (CID 113385585) is 2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile is COCCC(C)Nc1cccc(SC)c1C#N.
What is the InChIKey of 2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile?
The InChIKey is ZZRKJJGWXRBRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10(7-8-16-2)15-12-5-4-6-13(17-3)11(12)9-14/h4-6,10,15H,7-8H2,1-3H3.
What are the key properties of 2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile?
2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile has a molecular weight of 250.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 113385585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).