2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile

C13H17NO3 — CID 55190404

IUPAC2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile
SMILESCCC(C#N)Oc1ccc([C@@H](C)O)cc1OC
InChIInChI=1S/C13H17NO3/c1-4-11(8-14)17-12-6-5-10(9(2)15)7-13(12)16-3/h5-7,9,11,15H,4H2,1-3H3/t9-,11?/m1/s1
InChIKeyGMLUBRDXONDWKM-BFHBGLAWSA-N
MW235.28 g/mol
LogP2.43
Rot. Bonds5

About 2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile

2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile (PubChem CID 55190404) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile
PubChem CID55190404
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile
SMILESCCC(C#N)Oc1ccc([C@@H](C)O)cc1OC
InChIInChI=1S/C13H17NO3/c1-4-11(8-14)17-12-6-5-10(9(2)15)7-13(12)16-3/h5-7,9,11,15H,4H2,1-3H3/t9-,11?/m1/s1
InChIKeyGMLUBRDXONDWKM-BFHBGLAWSA-N
XLogP2.43
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(4-butan-2-yloxy-3-methoxyphenyl)ethanol
CID 63364627
4-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile
CID 55189697
4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile
CID 43503833
2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 64662178
2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 78996903
1-(3-ethoxy-4-methoxyphenyl)ethanol
CID 59391643
1-[3-methoxy-4-(2-methylbutoxy)phenyl]ethanol
CID 62104209
(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
CID 63364662
(1S)-1-[4-(2-ethylbutoxy)-3-methoxyphenyl]ethanol
CID 82928017
2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-N-methylpropanamide
CID 78931098
N-ethyl-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propanamide
CID 43503787
N,N-diethyl-2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]propanamide
CID 78933708

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile?
The IUPAC name of 2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile (CID 55190404) is 2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile.
What is the SMILES notation for 2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile?
The canonical SMILES for 2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile is CCC(C#N)Oc1ccc([C@@H](C)O)cc1OC.
What is the InChIKey of 2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile?
The InChIKey is GMLUBRDXONDWKM-BFHBGLAWSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-11(8-14)17-12-6-5-10(9(2)15)7-13(12)16-3/h5-7,9,11,15H,4H2,1-3H3/t9-,11?/m1/s1.
What are the key properties of 2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile?
2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile has a molecular weight of 235.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile is sourced from PubChem (CID 55190404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).