4-[3-(cyclohexylmethoxy)propoxy]benzonitrile

C17H23NO2 — CID 62381881

IUPAC4-[3-(cyclohexylmethoxy)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCOCC2CCCCC2)cc1
InChIInChI=1S/C17H23NO2/c18-13-15-7-9-17(10-8-15)20-12-4-11-19-14-16-5-2-1-3-6-16/h7-10,16H,1-6,11-12,14H2
InChIKeyNCNZQLMZVCJHCC-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.92
Rot. Bonds7

About 4-[3-(cyclohexylmethoxy)propoxy]benzonitrile

4-[3-(cyclohexylmethoxy)propoxy]benzonitrile (PubChem CID 62381881) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[3-(cyclohexylmethoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(cyclohexylmethoxy)propoxy]benzonitrile
PubChem CID62381881
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name4-[3-(cyclohexylmethoxy)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCOCC2CCCCC2)cc1
InChIInChI=1S/C17H23NO2/c18-13-15-7-9-17(10-8-15)20-12-4-11-19-14-16-5-2-1-3-6-16/h7-10,16H,1-6,11-12,14H2
InChIKeyNCNZQLMZVCJHCC-UHFFFAOYSA-N
XLogP3.92
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.92
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

4-(3-cycloheptyloxypropoxy)benzonitrile
CID 61070271
4-[4-(cyclopentylmethoxy)phenyl]benzonitrile
CID 10039177
3-[2-(cyclohexylmethoxy)ethoxy]benzonitrile
CID 62381700
4-[3-(cyclohexylmethoxy)propoxy]benzenecarbothioamide
CID 62383372
4-(cyclopentylmethoxymethyl)benzonitrile
CID 66323484
3-[4-[2-(cyclopentylmethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 66322876
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
4-[2-(cyclopentylamino)ethoxy]benzonitrile
CID 2199873
4-[3-(2-butylcyclohexyl)propoxy]benzonitrile
CID 57286290
4-(3-cyclopentylsulfinylpropoxy)benzonitrile
CID 64690105
1-[4-[2-(cyclopentylmethoxy)ethoxy]phenyl]-N-methylmethanamine
CID 66324411
1-(cyclohexylmethoxy)-4-pentoxybenzene
CID 90350366

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylmethoxy)propoxy]benzonitrile?
The IUPAC name of 4-[3-(cyclohexylmethoxy)propoxy]benzonitrile (CID 62381881) is 4-[3-(cyclohexylmethoxy)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(cyclohexylmethoxy)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(cyclohexylmethoxy)propoxy]benzonitrile is N#Cc1ccc(OCCCOCC2CCCCC2)cc1.
What is the InChIKey of 4-[3-(cyclohexylmethoxy)propoxy]benzonitrile?
The InChIKey is NCNZQLMZVCJHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c18-13-15-7-9-17(10-8-15)20-12-4-11-19-14-16-5-2-1-3-6-16/h7-10,16H,1-6,11-12,14H2.
What are the key properties of 4-[3-(cyclohexylmethoxy)propoxy]benzonitrile?
4-[3-(cyclohexylmethoxy)propoxy]benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylmethoxy)propoxy]benzonitrile is sourced from PubChem (CID 62381881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).