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

C16H23NO3 — CID 43289686

IUPAC2-[3-(2-butoxyethoxy)propoxy]benzonitrile
SMILESCCCCOCCOCCCOc1ccccc1C#N
InChIInChI=1S/C16H23NO3/c1-2-3-9-18-12-13-19-10-6-11-20-16-8-5-4-7-15(16)14-17/h4-5,7-8H,2-3,6,9-13H2,1H3
InChIKeyWCKLFEARXILFQL-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.16
Rot. Bonds11

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

2-[3-(2-butoxyethoxy)propoxy]benzonitrile (PubChem CID 43289686) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[3-(2-butoxyethoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-butoxyethoxy)propoxy]benzonitrile
PubChem CID43289686
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[3-(2-butoxyethoxy)propoxy]benzonitrile
SMILESCCCCOCCOCCCOc1ccccc1C#N
InChIInChI=1S/C16H23NO3/c1-2-3-9-18-12-13-19-10-6-11-20-16-8-5-4-7-15(16)14-17/h4-5,7-8H,2-3,6,9-13H2,1H3
InChIKeyWCKLFEARXILFQL-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

2-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289722
1,2-bis[2-(2-butoxyethoxy)ethoxy]benzene
CID 12693817
1,2-bis[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]benzene
CID 118036044
2-[3-(4-ethylphenoxy)propoxy]benzonitrile
CID 43289370
2-(3-prop-2-ynoxypropoxy)benzonitrile
CID 43289788
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[2-(2-methylpentoxy)ethoxy]benzonitrile
CID 103283780
2-(2-butoxyethoxy)pyridine-3-carbonitrile
CID 29001144
2-[3-[(2-bromophenyl)methoxy]propoxy]benzonitrile
CID 82808257
2-(5-chloropentoxy)benzonitrile
CID 43348424
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-butoxyethoxy)propoxy]benzonitrile?
The IUPAC name of 2-[3-(2-butoxyethoxy)propoxy]benzonitrile (CID 43289686) is 2-[3-(2-butoxyethoxy)propoxy]benzonitrile.
What is the SMILES notation for 2-[3-(2-butoxyethoxy)propoxy]benzonitrile?
The canonical SMILES for 2-[3-(2-butoxyethoxy)propoxy]benzonitrile is CCCCOCCOCCCOc1ccccc1C#N.
What is the InChIKey of 2-[3-(2-butoxyethoxy)propoxy]benzonitrile?
The InChIKey is WCKLFEARXILFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-3-9-18-12-13-19-10-6-11-20-16-8-5-4-7-15(16)14-17/h4-5,7-8H,2-3,6,9-13H2,1H3.
What are the key properties of 2-[3-(2-butoxyethoxy)propoxy]benzonitrile?
2-[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 2-[3-(2-butoxyethoxy)propoxy]benzonitrile is sourced from PubChem (CID 43289686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).