4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile

C14H19NO3 — CID 65253720

IUPAC4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
SMILESCOc1ccc(CO)c(OCCC(C)(C)C#N)c1
InChIInChI=1S/C14H19NO3/c1-14(2,10-15)6-7-18-13-8-12(17-3)5-4-11(13)9-16/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyMHRSLCBJCFYTJU-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.51
Rot. Bonds6

About 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile

4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile (PubChem CID 65253720) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
PubChem CID65253720
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
SMILESCOc1ccc(CO)c(OCCC(C)(C)C#N)c1
InChIInChI=1S/C14H19NO3/c1-14(2,10-15)6-7-18-13-8-12(17-3)5-4-11(13)9-16/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyMHRSLCBJCFYTJU-UHFFFAOYSA-N
XLogP2.51
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252238
4-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246931
6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708799
4-[4-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65249827
4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252883
4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65249887
(2-ethoxy-4-methoxyphenyl)methanol
CID 61267380
2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile
CID 65247087
(2-docosoxy-4-methoxyphenyl)methanol
CID 53257210
5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile
CID 82002620
[4-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]methanol
CID 54957551
5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257858

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile (CID 65253720) is 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile is COc1ccc(CO)c(OCCC(C)(C)C#N)c1.
What is the InChIKey of 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is MHRSLCBJCFYTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,10-15)6-7-18-13-8-12(17-3)5-4-11(13)9-16/h4-5,8,16H,6-7,9H2,1-3H3.
What are the key properties of 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile?
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 249.31 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65253720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).