4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile

C14H19NO3 — CID 103177611

IUPAC4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
SMILESCOCCCOCCOCc1ccc(C#N)cc1
InChIInChI=1S/C14H19NO3/c1-16-7-2-8-17-9-10-18-12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-10,12H2,1H3
InChIKeyCHDRLFLJNWRWBF-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.13
Rot. Bonds9

About 4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile

4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile (PubChem CID 103177611) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
PubChem CID103177611
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
SMILESCOCCCOCCOCc1ccc(C#N)cc1
InChIInChI=1S/C14H19NO3/c1-16-7-2-8-17-9-10-18-12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-10,12H2,1H3
InChIKeyCHDRLFLJNWRWBF-UHFFFAOYSA-N
XLogP2.13
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
4-(pentoxymethyl)benzonitrile
CID 43275136
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]phenyl]ethynyl]benzene
CID 102087372
4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177614
4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile
CID 123404550
1-ethyl-4-(3-methoxypropoxymethyl)benzene
CID 160710352
4-(2-propan-2-yloxyethoxymethyl)benzonitrile
CID 24700236
2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402474
4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402454
3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402453
4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 66232713
6-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbonitrile
CID 103177589

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile?
The IUPAC name of 4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile (CID 103177611) is 4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile.
What is the SMILES notation for 4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile?
The canonical SMILES for 4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile is COCCCOCCOCc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile?
The InChIKey is CHDRLFLJNWRWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-16-7-2-8-17-9-10-18-12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-10,12H2,1H3.
What are the key properties of 4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile?
4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile has a molecular weight of 249.31 g/mol, XLogP of 2.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile is sourced from PubChem (CID 103177611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).