4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile

C16H22ClNO2 — CID 65252883

IUPAC4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile
SMILESCCCOc1ccc(CCl)c(OCCC(C)(C)C#N)c1
InChIInChI=1S/C16H22ClNO2/c1-4-8-19-14-6-5-13(11-17)15(10-14)20-9-7-16(2,3)12-18/h5-6,10H,4,7-9,11H2,1-3H3
InChIKeyRKPFERKSHJJLFR-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.53
Rot. Bonds8

About 4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile

4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile (PubChem CID 65252883) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile
PubChem CID65252883
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile
SMILESCCCOc1ccc(CCl)c(OCCC(C)(C)C#N)c1
InChIInChI=1S/C16H22ClNO2/c1-4-8-19-14-6-5-13(11-17)15(10-14)20-9-7-16(2,3)12-18/h5-6,10H,4,7-9,11H2,1-3H3
InChIKeyRKPFERKSHJJLFR-UHFFFAOYSA-N
XLogP4.53
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile
CID 65247087
1-(chloromethyl)-2-heptoxy-4-propoxybenzene
CID 43472305
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65253720
1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490328
4-[4-(chloromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253304
4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile
CID 65253357
1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene
CID 63534676
1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene
CID 61057924
1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene
CID 106453976
4-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252238
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
4-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246931

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile (CID 65252883) is 4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile is CCCOc1ccc(CCl)c(OCCC(C)(C)C#N)c1.
What is the InChIKey of 4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is RKPFERKSHJJLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-4-8-19-14-6-5-13(11-17)15(10-14)20-9-7-16(2,3)12-18/h5-6,10H,4,7-9,11H2,1-3H3.
What are the key properties of 4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile?
4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 295.81 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65252883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).