2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile

C19H21NO3 — CID 66940165

IUPAC2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile
SMILESCOCc1ccc(C(C#N)OCOc2c(C)cccc2C)cc1
InChIInChI=1S/C19H21NO3/c1-14-5-4-6-15(2)19(14)23-13-22-18(11-20)17-9-7-16(8-10-17)12-21-3/h4-10,18H,12-13H2,1-3H3
InChIKeyUPLVGVPRMVHEQE-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.07
Rot. Bonds7

About 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile

2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile (PubChem CID 66940165) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile
PubChem CID66940165
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile
SMILESCOCc1ccc(C(C#N)OCOc2c(C)cccc2C)cc1
InChIInChI=1S/C19H21NO3/c1-14-5-4-6-15(2)19(14)23-13-22-18(11-20)17-9-7-16(8-10-17)12-21-3/h4-10,18H,12-13H2,1-3H3
InChIKeyUPLVGVPRMVHEQE-UHFFFAOYSA-N
XLogP4.07
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 66940058
2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile
CID 66939973
2-ethoxy-2-[3-(methoxymethyl)phenyl]acetonitrile
CID 66070895
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile
CID 171870155
7-(methoxymethyl)-1-methylnaphthalene
CID 122580391
[2-(methoxymethoxy)-3-methylphenyl]boronic acid
CID 44517875
2-[(4-iodophenyl)methoxy]-1,3-dimethylbenzene
CID 65489726
2-[(4-methoxyphenyl)methoxy]-3-methylbenzonitrile
CID 107107472
2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile
CID 82884889
2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile
CID 82441073
2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile
CID 107107572
1-[[chloro-[4-(methoxymethyl)phenyl]methoxy]methyl]-4-(methoxymethyl)benzene
CID 57023447

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile?
The IUPAC name of 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile (CID 66940165) is 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile is COCc1ccc(C(C#N)OCOc2c(C)cccc2C)cc1.
What is the InChIKey of 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile?
The InChIKey is UPLVGVPRMVHEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14-5-4-6-15(2)19(14)23-13-22-18(11-20)17-9-7-16(8-10-17)12-21-3/h4-10,18H,12-13H2,1-3H3.
What are the key properties of 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile?
2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile has a molecular weight of 311.38 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenoxy)methoxy]-2-[4-(methoxymethyl)phenyl]acetonitrile is sourced from PubChem (CID 66940165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).