4-[3-(2-butoxyethoxy)propoxy]benzonitrile

C16H23NO3 — CID 43289689

IUPAC4-[3-(2-butoxyethoxy)propoxy]benzonitrile
SMILESCCCCOCCOCCCOc1ccc(C#N)cc1
InChIInChI=1S/C16H23NO3/c1-2-3-9-18-12-13-19-10-4-11-20-16-7-5-15(14-17)6-8-16/h5-8H,2-4,9-13H2,1H3
InChIKeyXASGBLHSKDPGSW-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.16
Rot. Bonds11

About 4-[3-(2-butoxyethoxy)propoxy]benzonitrile

4-[3-(2-butoxyethoxy)propoxy]benzonitrile (PubChem CID 43289689) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[3-(2-butoxyethoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-butoxyethoxy)propoxy]benzonitrile
PubChem CID43289689
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[3-(2-butoxyethoxy)propoxy]benzonitrile
SMILESCCCCOCCOCCCOc1ccc(C#N)cc1
InChIInChI=1S/C16H23NO3/c1-2-3-9-18-12-13-19-10-4-11-20-16-7-5-15(14-17)6-8-16/h5-8H,2-4,9-13H2,1H3
InChIKeyXASGBLHSKDPGSW-UHFFFAOYSA-N
XLogP3.16
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-decoxybenzonitrile
CID 19021371
4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile
CID 66233382
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
4-[3-(2-butylcyclohexyl)propoxy]benzonitrile
CID 57286290
4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzonitrile
CID 10572027
4-hexoxybenzonitrile;4-hexoxy-N-methylaniline
CID 174889691
4-[4-(4-oct-3-ynoxyphenyl)phenyl]benzonitrile
CID 101464591
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-butoxyethoxy)propoxy]benzonitrile?
The IUPAC name of 4-[3-(2-butoxyethoxy)propoxy]benzonitrile (CID 43289689) is 4-[3-(2-butoxyethoxy)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(2-butoxyethoxy)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(2-butoxyethoxy)propoxy]benzonitrile is CCCCOCCOCCCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(2-butoxyethoxy)propoxy]benzonitrile?
The InChIKey is XASGBLHSKDPGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-3-9-18-12-13-19-10-4-11-20-16-7-5-15(14-17)6-8-16/h5-8H,2-4,9-13H2,1H3.
What are the key properties of 4-[3-(2-butoxyethoxy)propoxy]benzonitrile?
4-[3-(2-butoxyethoxy)propoxy]benzonitrile has a molecular weight of 277.36 g/mol, XLogP of 3.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-butoxyethoxy)propoxy]benzonitrile is sourced from PubChem (CID 43289689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).