2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile

C17H17NO2 — CID 43243670

IUPAC2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
SMILESCc1cccc(OCCOc2ccc(CC#N)cc2)c1
InChIInChI=1S/C17H17NO2/c1-14-3-2-4-17(13-14)20-12-11-19-16-7-5-15(6-8-16)9-10-18/h2-8,13H,9,11-12H2,1H3
InChIKeyQKDLRQAYEWTELU-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.52
Rot. Bonds6

About 2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile

2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile (PubChem CID 43243670) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
PubChem CID43243670
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
SMILESCc1cccc(OCCOc2ccc(CC#N)cc2)c1
InChIInChI=1S/C17H17NO2/c1-14-3-2-4-17(13-14)20-12-11-19-16-7-5-15(6-8-16)9-10-18/h2-8,13H,9,11-12H2,1H3
InChIKeyQKDLRQAYEWTELU-UHFFFAOYSA-N
XLogP3.52
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.52
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-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243687
4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
CID 7670232
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
CID 43243668
2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile
CID 43289842
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 8947436
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-methoxy-4-[4-(3-methylphenoxy)butoxy]benzene
CID 2251707

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile (CID 43243670) is 2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile is Cc1cccc(OCCOc2ccc(CC#N)cc2)c1.
What is the InChIKey of 2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile?
The InChIKey is QKDLRQAYEWTELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-14-3-2-4-17(13-14)20-12-11-19-16-7-5-15(6-8-16)9-10-18/h2-8,13H,9,11-12H2,1H3.
What are the key properties of 2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile?
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.52, 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-methylphenoxy)ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 43243670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).