4-(2-propan-2-yloxyethoxymethyl)benzonitrile

C13H17NO2 — CID 24700236

IUPAC4-(2-propan-2-yloxyethoxymethyl)benzonitrile
SMILESCC(C)OCCOCc1ccc(C#N)cc1
InChIInChI=1S/C13H17NO2/c1-11(2)16-8-7-15-10-13-5-3-12(9-14)4-6-13/h3-6,11H,7-8,10H2,1-2H3
InChIKeyLGKAWKICSNQEBL-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.50
Rot. Bonds6

About 4-(2-propan-2-yloxyethoxymethyl)benzonitrile

4-(2-propan-2-yloxyethoxymethyl)benzonitrile (PubChem CID 24700236) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(2-propan-2-yloxyethoxymethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-propan-2-yloxyethoxymethyl)benzonitrile
PubChem CID24700236
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(2-propan-2-yloxyethoxymethyl)benzonitrile
SMILESCC(C)OCCOCc1ccc(C#N)cc1
InChIInChI=1S/C13H17NO2/c1-11(2)16-8-7-15-10-13-5-3-12(9-14)4-6-13/h3-6,11H,7-8,10H2,1-2H3
InChIKeyLGKAWKICSNQEBL-UHFFFAOYSA-N
XLogP2.50
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.50
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-(propan-2-yloxymethyl)benzonitrile
CID 15647231
4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177611
4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 66232713
4-(pentoxymethyl)benzonitrile
CID 43275136
4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile
CID 123404550
N-[[4-(2-propan-2-yloxyethoxymethyl)phenyl]methyl]ethanamine
CID 62455416
4-(2-phenylethoxymethyl)benzonitrile
CID 43128153
N-[[4-(2-propan-2-yloxyethoxymethyl)phenyl]methyl]cyclopropanamine
CID 55077554
N-propan-2-yl-2-[4-(2-propan-2-yloxyethoxymethyl)phenyl]propan-1-amine
CID 105349537
[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium
CID 36688099
ethane;4-(2-oxopropoxymethyl)benzonitrile
CID 142506335

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yloxyethoxymethyl)benzonitrile?
The IUPAC name of 4-(2-propan-2-yloxyethoxymethyl)benzonitrile (CID 24700236) is 4-(2-propan-2-yloxyethoxymethyl)benzonitrile.
What is the SMILES notation for 4-(2-propan-2-yloxyethoxymethyl)benzonitrile?
The canonical SMILES for 4-(2-propan-2-yloxyethoxymethyl)benzonitrile is CC(C)OCCOCc1ccc(C#N)cc1.
What is the InChIKey of 4-(2-propan-2-yloxyethoxymethyl)benzonitrile?
The InChIKey is LGKAWKICSNQEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-11(2)16-8-7-15-10-13-5-3-12(9-14)4-6-13/h3-6,11H,7-8,10H2,1-2H3.
What are the key properties of 4-(2-propan-2-yloxyethoxymethyl)benzonitrile?
4-(2-propan-2-yloxyethoxymethyl)benzonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yloxyethoxymethyl)benzonitrile is sourced from PubChem (CID 24700236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).