2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile

C18H25NO2 — CID 114341059

IUPAC2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile
SMILESCC1(C)CCC(OCCOc2ccc(CC#N)cc2)CC1
InChIInChI=1S/C18H25NO2/c1-18(2)10-7-17(8-11-18)21-14-13-20-16-5-3-15(4-6-16)9-12-19/h3-6,17H,7-11,13-14H2,1-2H3
InChIKeyUBCNNCPZESGOFO-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.12
Rot. Bonds6

About 2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile

2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile (PubChem CID 114341059) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile
PubChem CID114341059
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile
SMILESCC1(C)CCC(OCCOc2ccc(CC#N)cc2)CC1
InChIInChI=1S/C18H25NO2/c1-18(2)10-7-17(8-11-18)21-14-13-20-16-5-3-15(4-6-16)9-12-19/h3-6,17H,7-11,13-14H2,1-2H3
InChIKeyUBCNNCPZESGOFO-UHFFFAOYSA-N
XLogP4.12
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.12
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-(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
[3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine
CID 114340709
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243687
1-(2-cyclopropyloxyethoxy)-4-methylbenzene
CID 153135187
2-(4-cyclopropyloxyphenyl)acetonitrile
CID 84766439
1-[4-(2-cyclohexyloxyethoxy)phenyl]-N-methylmethanamine
CID 55073152
2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 63609172
2-[4-[2-[cyclohexyl(methyl)amino]ethoxy]phenyl]acetonitrile
CID 43288697
N-methyl-1-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]methanamine
CID 62445094
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile (CID 114341059) is 2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile is CC1(C)CCC(OCCOc2ccc(CC#N)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile?
The InChIKey is UBCNNCPZESGOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-18(2)10-7-17(8-11-18)21-14-13-20-16-5-3-15(4-6-16)9-12-19/h3-6,17H,7-11,13-14H2,1-2H3.
What are the key properties of 2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile?
2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile has a molecular weight of 287.40 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]acetonitrile is sourced from PubChem (CID 114341059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).