2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile

C12H15NO2 — CID 63651183

IUPAC2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile
SMILESCc1ccc([C@H](C)O)c(OC(C)C#N)c1
InChIInChI=1S/C12H15NO2/c1-8-4-5-11(10(3)14)12(6-8)15-9(2)7-13/h4-6,9-10,14H,1-3H3/t9?,10-/m0/s1
InChIKeyBTIUSJZLKKKOSV-AXDSSHIGSA-N
MW205.26 g/mol
LogP2.34
Rot. Bonds3

About 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile

2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile (PubChem CID 63651183) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile
PubChem CID63651183
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile
SMILESCc1ccc([C@H](C)O)c(OC(C)C#N)c1
InChIInChI=1S/C12H15NO2/c1-8-4-5-11(10(3)14)12(6-8)15-9(2)7-13/h4-6,9-10,14H,1-3H3/t9?,10-/m0/s1
InChIKeyBTIUSJZLKKKOSV-AXDSSHIGSA-N
XLogP2.34
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1-hydroxyethyl)-5-methylphenoxy]propanenitrile
CID 63650742
2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile
CID 82000965
5-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]pentanenitrile
CID 55246869
5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile
CID 63650293
2-[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]propanenitrile
CID 77003570
2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile
CID 130685833
3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile
CID 78947136
1-(4-methyl-2-prop-2-ynoxyphenyl)ethanol
CID 63650737
2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]propanenitrile
CID 107719599
1-(4-methyl-2-prop-2-enoxyphenyl)ethanol
CID 63651849
(1R)-1-(4-methyl-2-propoxyphenyl)ethanol
CID 63650759
ethyl 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]pentanoate
CID 83042105

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile?
The IUPAC name of 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile (CID 63651183) is 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile.
What is the SMILES notation for 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile?
The canonical SMILES for 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile is Cc1ccc([C@H](C)O)c(OC(C)C#N)c1.
What is the InChIKey of 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile?
The InChIKey is BTIUSJZLKKKOSV-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-4-5-11(10(3)14)12(6-8)15-9(2)7-13/h4-6,9-10,14H,1-3H3/t9?,10-/m0/s1.
What are the key properties of 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile?
2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile has a molecular weight of 205.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile is sourced from PubChem (CID 63651183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).