2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile

C14H20N2OS — CID 114149581

IUPAC2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(NCC(C)(C)CCO)c1C#N
InChIInChI=1S/C14H20N2OS/c1-14(2,7-8-17)10-16-12-5-4-6-13(18-3)11(12)9-15/h4-6,16-17H,7-8,10H2,1-3H3
InChIKeyFNRURVLEZSTTAG-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.10
Rot. Bonds6

About 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile

2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile (PubChem CID 114149581) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
PubChem CID114149581
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(NCC(C)(C)CCO)c1C#N
InChIInChI=1S/C14H20N2OS/c1-14(2,7-8-17)10-16-12-5-4-6-13(18-3)11(12)9-15/h4-6,16-17H,7-8,10H2,1-3H3
InChIKeyFNRURVLEZSTTAG-UHFFFAOYSA-N
XLogP3.10
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile (CID 114149581) is 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile is CSc1cccc(NCC(C)(C)CCO)c1C#N.
What is the InChIKey of 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile?
The InChIKey is FNRURVLEZSTTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-14(2,7-8-17)10-16-12-5-4-6-13(18-3)11(12)9-15/h4-6,16-17H,7-8,10H2,1-3H3.
What are the key properties of 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile?
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile has a molecular weight of 264.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 114149581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).