4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile

C15H22N2O2 — CID 106292451

IUPAC4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile
SMILESCCCC(C)(O)CNCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O2/c1-3-8-15(2,19)11-17-10-14(18)13-6-4-12(9-16)5-7-13/h4-7,14,17-19H,3,8,10-11H2,1-2H3
InChIKeyZJJILOBRJVVEIS-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.73
Rot. Bonds7

About 4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile

4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile (PubChem CID 106292451) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile
PubChem CID106292451
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile
SMILESCCCC(C)(O)CNCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O2/c1-3-8-15(2,19)11-17-10-14(18)13-6-4-12(9-16)5-7-13/h4-7,14,17-19H,3,8,10-11H2,1-2H3
InChIKeyZJJILOBRJVVEIS-UHFFFAOYSA-N
XLogP1.73
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpentan-2-ol
CID 106292709
4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile
CID 115702324
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol
CID 106292535
4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile
CID 106176188
4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile
CID 80526804
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile
CID 65106102
4-[2-(ethoxyamino)-1-hydroxyethyl]benzonitrile
CID 64974232
4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile
CID 62516918
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 115345025
4-[1-hydroxy-2-[(2-methylcyclopropyl)methylamino]ethyl]benzonitrile
CID 113463797
4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 66187163

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile (CID 106292451) is 4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile is CCCC(C)(O)CNCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile?
The InChIKey is ZJJILOBRJVVEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-8-15(2,19)11-17-10-14(18)13-6-4-12(9-16)5-7-13/h4-7,14,17-19H,3,8,10-11H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile?
4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile has a molecular weight of 262.35 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 106292451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).