2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile

C13H18N2OS — CID 113385604

IUPAC2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(NC(C)CCCO)c1C#N
InChIInChI=1S/C13H18N2OS/c1-10(5-4-8-16)15-12-6-3-7-13(17-2)11(12)9-14/h3,6-7,10,15-16H,4-5,8H2,1-2H3
InChIKeyNWYGPDYOKTVALM-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.85
Rot. Bonds6

About 2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile

2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile (PubChem CID 113385604) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile
PubChem CID113385604
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(NC(C)CCCO)c1C#N
InChIInChI=1S/C13H18N2OS/c1-10(5-4-8-16)15-12-6-3-7-13(17-2)11(12)9-14/h3,6-7,10,15-16H,4-5,8H2,1-2H3
InChIKeyNWYGPDYOKTVALM-UHFFFAOYSA-N
XLogP2.85
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385585
2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
CID 78997304
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile
CID 106157703
2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113457810
3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid
CID 113416001
4-(2-fluoro-3-methylanilino)pentan-1-ol
CID 115976062
4-(2-fluoroanilino)pentan-1-ol
CID 115975993
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile
CID 106034792
2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid
CID 113385423
4-(3-bromo-2-methylanilino)pentan-1-ol
CID 115976130
5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile
CID 97350205

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile (CID 113385604) is 2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile is CSc1cccc(NC(C)CCCO)c1C#N.
What is the InChIKey of 2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile?
The InChIKey is NWYGPDYOKTVALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10(5-4-8-16)15-12-6-3-7-13(17-2)11(12)9-14/h3,6-7,10,15-16H,4-5,8H2,1-2H3.
What are the key properties of 2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile?
2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile has a molecular weight of 250.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 113385604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).