5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile

C16H22ClNO3 — CID 65255725

IUPAC5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
SMILESCOc1cc(CCl)cc(OC)c1OCCCC(C)(C)C#N
InChIInChI=1S/C16H22ClNO3/c1-16(2,11-18)6-5-7-21-15-13(19-3)8-12(10-17)9-14(15)20-4/h8-9H,5-7,10H2,1-4H3
InChIKeyGIYXYQZTJANXFD-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.15
Rot. Bonds8

About 5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile

5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile (PubChem CID 65255725) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
PubChem CID65255725
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
SMILESCOc1cc(CCl)cc(OC)c1OCCCC(C)(C)C#N
InChIInChI=1S/C16H22ClNO3/c1-16(2,11-18)6-5-7-21-15-13(19-3)8-12(10-17)9-14(15)20-4/h8-9H,5-7,10H2,1-4H3
InChIKeyGIYXYQZTJANXFD-UHFFFAOYSA-N
XLogP4.15
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile
CID 79888422
6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 107745493
6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713088
6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713067
5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 103866440
5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256732
5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255992
6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106712921
5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile
CID 54966217
5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255941
5-(chloromethyl)-1,3-dimethoxy-2-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103180740
5-(chloromethyl)-1,3-dimethoxy-2-(methoxymethoxy)benzene
CID 65364393

Frequently Asked Questions

What is the IUPAC name of 5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile (CID 65255725) is 5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile is COc1cc(CCl)cc(OC)c1OCCCC(C)(C)C#N.
What is the InChIKey of 5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is GIYXYQZTJANXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(2,11-18)6-5-7-21-15-13(19-3)8-12(10-17)9-14(15)20-4/h8-9H,5-7,10H2,1-4H3.
What are the key properties of 5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile?
5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 311.81 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).