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

C13H17NO3 — CID 43503833

IUPAC4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile
SMILESCOc1cc(C(C)O)ccc1OCCCC#N
InChIInChI=1S/C13H17NO3/c1-10(15)11-5-6-12(13(9-11)16-2)17-8-4-3-7-14/h5-6,9-10,15H,3-4,8H2,1-2H3
InChIKeyAGMNKZMIAPZLCF-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.43
Rot. Bonds6

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

4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile (PubChem CID 43503833) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile
PubChem CID43503833
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile
SMILESCOc1cc(C(C)O)ccc1OCCCC#N
InChIInChI=1S/C13H17NO3/c1-10(15)11-5-6-12(13(9-11)16-2)17-8-4-3-7-14/h5-6,9-10,15H,3-4,8H2,1-2H3
InChIKeyAGMNKZMIAPZLCF-UHFFFAOYSA-N
XLogP2.43
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile
CID 55189697
(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
CID 63364662
4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol
CID 55188992
5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966259
(1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol
CID 104808249
N-(2-cyanoethyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]acetamide
CID 43503845
(1R)-1-[3-methoxy-4-(methoxymethoxy)phenyl]ethanol
CID 65364454
4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]-2-methylbutan-2-ol
CID 79355074
1-[3-methoxy-4-(2-propoxyethoxy)phenyl]ethanol
CID 106453708
1-(4-methoxy-3-pentoxyphenyl)ethanol
CID 91655145
(1S)-1-[3-methoxy-4-(3-methoxy-3-methylbutoxy)phenyl]ethanol
CID 103034187
(1S)-1-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]ethanol
CID 79016651

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile?
The IUPAC name of 4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile (CID 43503833) is 4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile.
What is the SMILES notation for 4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile?
The canonical SMILES for 4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile is COc1cc(C(C)O)ccc1OCCCC#N.
What is the InChIKey of 4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile?
The InChIKey is AGMNKZMIAPZLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(15)11-5-6-12(13(9-11)16-2)17-8-4-3-7-14/h5-6,9-10,15H,3-4,8H2,1-2H3.
What are the key properties of 4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile?
4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile has a molecular weight of 235.28 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile is sourced from PubChem (CID 43503833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).