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

C12H16N2O2 — CID 60961038

IUPAC4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile
SMILESCN(CCO)CC(O)c1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O2/c1-14(6-7-15)9-12(16)11-4-2-10(8-13)3-5-11/h2-5,12,15-16H,6-7,9H2,1H3
InChIKeyXYBPZRKWCBQNGC-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.52
Rot. Bonds5

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

4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile (PubChem CID 60961038) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile
PubChem CID60961038
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile
SMILESCN(CCO)CC(O)c1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O2/c1-14(6-7-15)9-12(16)11-4-2-10(8-13)3-5-11/h2-5,12,15-16H,6-7,9H2,1H3
InChIKeyXYBPZRKWCBQNGC-UHFFFAOYSA-N
XLogP0.52
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile
CID 43295785
4-[2-[cyclopropylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 54884021
4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzonitrile
CID 107479680
4-[2-[cyclobutylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 62861851
4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
CID 19025856
4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile
CID 43288570
4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile
CID 43528196
4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile
CID 43288643
3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile
CID 62265917
4-[2-[1-cyclopropylethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 43569122
4-[1-hydroxy-2-[2-methoxyethyl(propan-2-yl)amino]ethyl]benzonitrile
CID 82951565
1-(4-cyclohexylphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanol
CID 82217099

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile (CID 60961038) is 4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile is CN(CCO)CC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile?
The InChIKey is XYBPZRKWCBQNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14(6-7-15)9-12(16)11-4-2-10(8-13)3-5-11/h2-5,12,15-16H,6-7,9H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile?
4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile has a molecular weight of 220.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 60961038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).