4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile

C16H15NO2 — CID 114481488

IUPAC4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
SMILESCOc1ccc(OCc2ccc(C#N)cc2C)cc1
InChIInChI=1S/C16H15NO2/c1-12-9-13(10-17)3-4-14(12)11-19-16-7-5-15(18-2)6-8-16/h3-9H,11H2,1-2H3
InChIKeyKLEZVUTYHIGFMM-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.45
Rot. Bonds4

About 4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile

4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile (PubChem CID 114481488) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
PubChem CID114481488
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
SMILESCOc1ccc(OCc2ccc(C#N)cc2C)cc1
InChIInChI=1S/C16H15NO2/c1-12-9-13(10-17)3-4-14(12)11-19-16-7-5-15(18-2)6-8-16/h3-9H,11H2,1-2H3
InChIKeyKLEZVUTYHIGFMM-UHFFFAOYSA-N
XLogP3.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114484338
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
4-[[2-(aminomethyl)-4-methoxyphenoxy]methyl]-3-methylbenzonitrile
CID 114479461
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481454
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481139
4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479463
4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481658
4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481636
4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile
CID 104930100

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile (CID 114481488) is 4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile is COc1ccc(OCc2ccc(C#N)cc2C)cc1.
What is the InChIKey of 4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile?
The InChIKey is KLEZVUTYHIGFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-12-9-13(10-17)3-4-14(12)11-19-16-7-5-15(18-2)6-8-16/h3-9H,11H2,1-2H3.
What are the key properties of 4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile?
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile has a molecular weight of 253.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).