3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile

C12H16N2O2 — CID 107713929

IUPAC3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile
SMILESCNC(C#N)COc1ccccc1CCO
InChIInChI=1S/C12H16N2O2/c1-14-11(8-13)9-16-12-5-3-2-4-10(12)6-7-15/h2-5,11,14-15H,6-7,9H2,1H3
InChIKeyXLCYKTDDIHLZSB-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.71
Rot. Bonds6

About 3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile

3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile (PubChem CID 107713929) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile.

Molecular Properties

Compound Name3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile
PubChem CID107713929
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile
SMILESCNC(C#N)COc1ccccc1CCO
InChIInChI=1S/C12H16N2O2/c1-14-11(8-13)9-16-12-5-3-2-4-10(12)6-7-15/h2-5,11,14-15H,6-7,9H2,1H3
InChIKeyXLCYKTDDIHLZSB-UHFFFAOYSA-N
XLogP0.71
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methoxypropoxy)phenyl]ethanol
CID 107713250
2-[2-(2,2-diethoxyethoxy)phenyl]ethanol
CID 58168566
2-[2-(3-amino-2-methylpropoxy)phenyl]ethanol
CID 107713014
2-[2-[3-(ethylamino)-2-methylpropoxy]phenyl]ethanol
CID 107713005
2-(2-but-2-ynoxyphenyl)ethanol
CID 107258140
2-amino-3-[2-(2-hydroxyethyl)phenoxy]propanoic acid
CID 107711556
2-amino-4-[2-(2-hydroxyethyl)phenoxy]-2-methylbutanenitrile
CID 107713909
3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile
CID 106484665
2-(2-pentoxyphenyl)ethanol
CID 91657515
2-[2-(3-phenoxypropoxy)phenyl]ethanol
CID 107258184
2-[2-(4-methoxybutoxy)phenyl]ethanol
CID 107258154
2-(ethylamino)-5-[2-(2-hydroxyethyl)phenoxy]-2-methylpentanenitrile
CID 107713923

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile?
The IUPAC name of 3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile (CID 107713929) is 3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile.
What is the SMILES notation for 3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile?
The canonical SMILES for 3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile is CNC(C#N)COc1ccccc1CCO.
What is the InChIKey of 3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile?
The InChIKey is XLCYKTDDIHLZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14-11(8-13)9-16-12-5-3-2-4-10(12)6-7-15/h2-5,11,14-15H,6-7,9H2,1H3.
What are the key properties of 3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile?
3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile has a molecular weight of 220.27 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile is sourced from PubChem (CID 107713929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).