4-(3-cycloheptyloxypropoxy)benzonitrile

C17H23NO2 — CID 61070271

IUPAC4-(3-cycloheptyloxypropoxy)benzonitrile
SMILESN#Cc1ccc(OCCCOC2CCCCCC2)cc1
InChIInChI=1S/C17H23NO2/c18-14-15-8-10-17(11-9-15)20-13-5-12-19-16-6-3-1-2-4-7-16/h8-11,16H,1-7,12-13H2
InChIKeyUNPGXHPJZLKXJG-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.07
Rot. Bonds6

About 4-(3-cycloheptyloxypropoxy)benzonitrile

4-(3-cycloheptyloxypropoxy)benzonitrile (PubChem CID 61070271) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-(3-cycloheptyloxypropoxy)benzonitrile.

Molecular Properties

Compound Name4-(3-cycloheptyloxypropoxy)benzonitrile
PubChem CID61070271
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name4-(3-cycloheptyloxypropoxy)benzonitrile
SMILESN#Cc1ccc(OCCCOC2CCCCCC2)cc1
InChIInChI=1S/C17H23NO2/c18-14-15-8-10-17(11-9-15)20-13-5-12-19-16-6-3-1-2-4-7-16/h8-11,16H,1-7,12-13H2
InChIKeyUNPGXHPJZLKXJG-UHFFFAOYSA-N
XLogP4.07
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.07
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

3-(3-cyclopentyloxypropoxy)benzonitrile
CID 43289282
4-[3-(cyclohexylmethoxy)propoxy]benzonitrile
CID 62381881
4-[2-(cyclopentylamino)ethoxy]benzonitrile
CID 2199873
2-(4-cyanophenoxy)-N-(3-cyclohexyloxypropyl)propanamide
CID 51222307
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[3-(2-butylcyclohexyl)propoxy]benzonitrile
CID 57286290
4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile
CID 63557241
4-(3-cyclopentylsulfinylpropoxy)benzonitrile
CID 64690105
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzonitrile
CID 57074582
[4-(2-cycloheptyloxyethoxy)phenyl]methanamine
CID 61069915

Frequently Asked Questions

What is the IUPAC name of 4-(3-cycloheptyloxypropoxy)benzonitrile?
The IUPAC name of 4-(3-cycloheptyloxypropoxy)benzonitrile (CID 61070271) is 4-(3-cycloheptyloxypropoxy)benzonitrile.
What is the SMILES notation for 4-(3-cycloheptyloxypropoxy)benzonitrile?
The canonical SMILES for 4-(3-cycloheptyloxypropoxy)benzonitrile is N#Cc1ccc(OCCCOC2CCCCCC2)cc1.
What is the InChIKey of 4-(3-cycloheptyloxypropoxy)benzonitrile?
The InChIKey is UNPGXHPJZLKXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c18-14-15-8-10-17(11-9-15)20-13-5-12-19-16-6-3-1-2-4-7-16/h8-11,16H,1-7,12-13H2.
What are the key properties of 4-(3-cycloheptyloxypropoxy)benzonitrile?
4-(3-cycloheptyloxypropoxy)benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cycloheptyloxypropoxy)benzonitrile is sourced from PubChem (CID 61070271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).