2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile

C13H18N2O2S — CID 106157703

IUPAC2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile
SMILESCOCC(CCO)Nc1cccc(SC)c1C#N
InChIInChI=1S/C13H18N2O2S/c1-17-9-10(6-7-16)15-12-4-3-5-13(18-2)11(12)8-14/h3-5,10,15-16H,6-7,9H2,1-2H3
InChIKeyWXKGCWWIKWAEBQ-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.09
Rot. Bonds7

About 2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile

2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile (PubChem CID 106157703) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile
PubChem CID106157703
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile
SMILESCOCC(CCO)Nc1cccc(SC)c1C#N
InChIInChI=1S/C13H18N2O2S/c1-17-9-10(6-7-16)15-12-4-3-5-13(18-2)11(12)8-14/h3-5,10,15-16H,6-7,9H2,1-2H3
InChIKeyWXKGCWWIKWAEBQ-UHFFFAOYSA-N
XLogP2.09
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385585
2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385604
3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
CID 106158221
2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 114152202
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113457810
3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid
CID 113416001
2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162709
2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile
CID 113467758
methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
CID 114283806
2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
CID 78997304
4-methoxy-3-[(6-methyl-2-pyridinyl)amino]butan-1-ol
CID 106157813

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile (CID 106157703) is 2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile is COCC(CCO)Nc1cccc(SC)c1C#N.
What is the InChIKey of 2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile?
The InChIKey is WXKGCWWIKWAEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-17-9-10(6-7-16)15-12-4-3-5-13(18-2)11(12)8-14/h3-5,10,15-16H,6-7,9H2,1-2H3.
What are the key properties of 2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile?
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile has a molecular weight of 266.37 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 106157703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).