2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile

C12H15NO3 — CID 82000965

IUPAC2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile
SMILESCOc1ccc([C@@H](C)O)c(OC(C)C#N)c1
InChIInChI=1S/C12H15NO3/c1-8(7-13)16-12-6-10(15-3)4-5-11(12)9(2)14/h4-6,8-9,14H,1-3H3/t8?,9-/m1/s1
InChIKeyKBQZOLNXTUUMBU-YGPZHTELSA-N
MW221.26 g/mol
LogP2.04
Rot. Bonds4

About 2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile

2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile (PubChem CID 82000965) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile
PubChem CID82000965
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile
SMILESCOc1ccc([C@@H](C)O)c(OC(C)C#N)c1
InChIInChI=1S/C12H15NO3/c1-8(7-13)16-12-6-10(15-3)4-5-11(12)9(2)14/h4-6,8-9,14H,1-3H3/t8?,9-/m1/s1
InChIKeyKBQZOLNXTUUMBU-YGPZHTELSA-N
XLogP2.04
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]propanenitrile
CID 63651183
2-[2-(1-hydroxyethyl)-5-methylphenoxy]propanenitrile
CID 63650742
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanamide
CID 82001124
2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]propanenitrile
CID 107719599
2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]-N,N-dimethylpropanamide
CID 82001811
2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]-N-(methylcarbamoyl)propanamide
CID 82003429
1-(4-methoxy-2-propoxyphenyl)ethanol
CID 45157126
2-[1-[[2-(1-hydroxyethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
CID 82001771
(1S)-1-[4-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethanol
CID 82001096
1-[2-(2,2-difluoroethoxy)-4-methoxyphenyl]ethanol
CID 82001163
(1R)-1-[2-(2-fluoroethoxy)-4-methoxyphenyl]ethanol
CID 82001883

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile?
The IUPAC name of 2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile (CID 82000965) is 2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile.
What is the SMILES notation for 2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile?
The canonical SMILES for 2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile is COc1ccc([C@@H](C)O)c(OC(C)C#N)c1.
What is the InChIKey of 2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile?
The InChIKey is KBQZOLNXTUUMBU-YGPZHTELSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(7-13)16-12-6-10(15-3)4-5-11(12)9(2)14/h4-6,8-9,14H,1-3H3/t8?,9-/m1/s1.
What are the key properties of 2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile?
2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile has a molecular weight of 221.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile is sourced from PubChem (CID 82000965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).