4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile

C17H17NO3 — CID 114481454

IUPAC4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
SMILESCOc1cccc(OC)c1OCc1ccc(C#N)cc1C
InChIInChI=1S/C17H17NO3/c1-12-9-13(10-18)7-8-14(12)11-21-17-15(19-2)5-4-6-16(17)20-3/h4-9H,11H2,1-3H3
InChIKeyUELCGHASKDKANI-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.46
Rot. Bonds5

About 4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile

4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile (PubChem CID 114481454) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
PubChem CID114481454
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
SMILESCOc1cccc(OC)c1OCc1ccc(C#N)cc1C
InChIInChI=1S/C17H17NO3/c1-12-9-13(10-18)7-8-14(12)11-21-17-15(19-2)5-4-6-16(17)20-3/h4-9H,11H2,1-3H3
InChIKeyUELCGHASKDKANI-UHFFFAOYSA-N
XLogP3.46
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile
CID 102668773
3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 114479464
4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile
CID 114478972
4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479449
4-[(2-bromo-6-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482392
3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid
CID 114482412
4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482390
4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile
CID 114479461
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile (CID 114481454) is 4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile is COc1cccc(OC)c1OCc1ccc(C#N)cc1C.
What is the InChIKey of 4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile?
The InChIKey is UELCGHASKDKANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-9-13(10-18)7-8-14(12)11-21-17-15(19-2)5-4-6-16(17)20-3/h4-9H,11H2,1-3H3.
What are the key properties of 4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile?
4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile has a molecular weight of 283.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).