2-[2-(2-methylpentoxy)ethoxy]benzonitrile

C15H21NO2 — CID 103283780

IUPAC2-[2-(2-methylpentoxy)ethoxy]benzonitrile
SMILESCCCC(C)COCCOc1ccccc1C#N
InChIInChI=1S/C15H21NO2/c1-3-6-13(2)12-17-9-10-18-15-8-5-4-7-14(15)11-16/h4-5,7-8,13H,3,6,9-10,12H2,1-2H3
InChIKeyJCPBKQQLAVQNFP-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.39
Rot. Bonds8

About 2-[2-(2-methylpentoxy)ethoxy]benzonitrile

2-[2-(2-methylpentoxy)ethoxy]benzonitrile (PubChem CID 103283780) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[2-(2-methylpentoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(2-methylpentoxy)ethoxy]benzonitrile
PubChem CID103283780
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[2-(2-methylpentoxy)ethoxy]benzonitrile
SMILESCCCC(C)COCCOc1ccccc1C#N
InChIInChI=1S/C15H21NO2/c1-3-6-13(2)12-17-9-10-18-15-8-5-4-7-14(15)11-16/h4-5,7-8,13H,3,6,9-10,12H2,1-2H3
InChIKeyJCPBKQQLAVQNFP-UHFFFAOYSA-N
XLogP3.39
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.39
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

2-(2-methylpentoxy)benzonitrile
CID 62265352
2-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289722
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-[2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]ethoxy]benzonitrile
CID 61222956
N-(2-cyanophenyl)-3-(2-methylpentoxy)propanamide
CID 103283763
2-[2-[ethyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288965
2-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685251
2-(1-bromobutoxy)benzonitrile
CID 143590080
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-(2-butan-2-ylsulfonylethoxy)benzonitrile
CID 64691004
2-(2-methylpentoxy)aniline
CID 45075234

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpentoxy)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(2-methylpentoxy)ethoxy]benzonitrile (CID 103283780) is 2-[2-(2-methylpentoxy)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(2-methylpentoxy)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(2-methylpentoxy)ethoxy]benzonitrile is CCCC(C)COCCOc1ccccc1C#N.
What is the InChIKey of 2-[2-(2-methylpentoxy)ethoxy]benzonitrile?
The InChIKey is JCPBKQQLAVQNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-6-13(2)12-17-9-10-18-15-8-5-4-7-14(15)11-16/h4-5,7-8,13H,3,6,9-10,12H2,1-2H3.
What are the key properties of 2-[2-(2-methylpentoxy)ethoxy]benzonitrile?
2-[2-(2-methylpentoxy)ethoxy]benzonitrile has a molecular weight of 247.34 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpentoxy)ethoxy]benzonitrile is sourced from PubChem (CID 103283780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).