4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile

C16H14ClNO — CID 114481490

IUPAC4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(Cl)cc1C
InChIInChI=1S/C16H14ClNO/c1-11-7-13(9-18)3-4-14(11)10-19-16-6-5-15(17)8-12(16)2/h3-8H,10H2,1-2H3
InChIKeyWUBNYWSPCMNEHW-UHFFFAOYSA-N
MW271.75 g/mol
LogP4.41
Rot. Bonds3

About 4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile

4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile (PubChem CID 114481490) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
PubChem CID114481490
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(Cl)cc1C
InChIInChI=1S/C16H14ClNO/c1-11-7-13(9-18)3-4-14(11)10-19-16-6-5-15(17)8-12(16)2/h3-8H,10H2,1-2H3
InChIKeyWUBNYWSPCMNEHW-UHFFFAOYSA-N
XLogP4.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile
CID 104930204
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
5-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 62101754
4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481658
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
CID 107699998
4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930207
4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482390
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile (CID 114481490) is 4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1ccc(Cl)cc1C.
What is the InChIKey of 4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile?
The InChIKey is WUBNYWSPCMNEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-11-7-13(9-18)3-4-14(11)10-19-16-6-5-15(17)8-12(16)2/h3-8H,10H2,1-2H3.
What are the key properties of 4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile?
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile has a molecular weight of 271.75 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).