2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile

C18H19NO2 — CID 43243687

IUPAC2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile
SMILESCc1cc(C)cc(OCCOc2ccc(CC#N)cc2)c1
InChIInChI=1S/C18H19NO2/c1-14-11-15(2)13-18(12-14)21-10-9-20-17-5-3-16(4-6-17)7-8-19/h3-6,11-13H,7,9-10H2,1-2H3
InChIKeyQCJDRRKORFEFDG-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.83
Rot. Bonds6

About 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile

2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile (PubChem CID 43243687) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile
PubChem CID43243687
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile
SMILESCc1cc(C)cc(OCCOc2ccc(CC#N)cc2)c1
InChIInChI=1S/C18H19NO2/c1-14-11-15(2)13-18(12-14)21-10-9-20-17-5-3-16(4-6-17)7-8-19/h3-6,11-13H,7,9-10H2,1-2H3
InChIKeyQCJDRRKORFEFDG-UHFFFAOYSA-N
XLogP3.83
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
CID 43243668
2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile
CID 43289842
2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
3-[4-(cyanomethyl)phenoxy]propanoic acid
CID 16772282
4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253649
2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile
CID 63998859
2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile
CID 63647471
2-[4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]acetonitrile
CID 61427477
2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile
CID 114341059
2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 43288567

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile (CID 43243687) is 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile is Cc1cc(C)cc(OCCOc2ccc(CC#N)cc2)c1.
What is the InChIKey of 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile?
The InChIKey is QCJDRRKORFEFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-14-11-15(2)13-18(12-14)21-10-9-20-17-5-3-16(4-6-17)7-8-19/h3-6,11-13H,7,9-10H2,1-2H3.
What are the key properties of 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile?
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 43243687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).