2-(2-methylpentoxy)benzonitrile

C13H17NO — CID 62265352

IUPAC2-(2-methylpentoxy)benzonitrile
SMILESCCCC(C)COc1ccccc1C#N
InChIInChI=1S/C13H17NO/c1-3-6-11(2)10-15-13-8-5-4-7-12(13)9-14/h4-5,7-8,11H,3,6,10H2,1-2H3
InChIKeyJAJIWYQGSUUGFX-UHFFFAOYSA-N
MW203.29 g/mol
LogP3.37
Rot. Bonds5

About 2-(2-methylpentoxy)benzonitrile

2-(2-methylpentoxy)benzonitrile (PubChem CID 62265352) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-(2-methylpentoxy)benzonitrile.

Molecular Properties

Compound Name2-(2-methylpentoxy)benzonitrile
PubChem CID62265352
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name2-(2-methylpentoxy)benzonitrile
SMILESCCCC(C)COc1ccccc1C#N
InChIInChI=1S/C13H17NO/c1-3-6-11(2)10-15-13-8-5-4-7-12(13)9-14/h4-5,7-8,11H,3,6,10H2,1-2H3
InChIKeyJAJIWYQGSUUGFX-UHFFFAOYSA-N
XLogP3.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-methylpentoxy)ethoxy]benzonitrile
CID 103283780
2-(2-methylpentoxy)aniline
CID 45075234
2-[3-(dipropylamino)-2-hydroxypropoxy]benzonitrile
CID 43288624
(1R)-1-[2-(2-methylpentoxy)phenyl]ethanamine
CID 63367049
2-(1-bromobutoxy)benzonitrile
CID 143590080
2-[2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]ethoxy]benzonitrile
CID 61222956
2-(cyanomethoxy)benzonitrile
CID 4156437
2-[2-(2-methylpentoxy)phenyl]ethanamine
CID 62266954
1-[2-(2-methylpentoxy)phenyl]ethanone
CID 62266405
3-amino-2-(2-methylpentoxy)pyridine-4-carbonitrile
CID 103282880
ethane;propane;2-propan-2-yloxybenzonitrile
CID 145341858
2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide
CID 64999832

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentoxy)benzonitrile?
The IUPAC name of 2-(2-methylpentoxy)benzonitrile (CID 62265352) is 2-(2-methylpentoxy)benzonitrile.
What is the SMILES notation for 2-(2-methylpentoxy)benzonitrile?
The canonical SMILES for 2-(2-methylpentoxy)benzonitrile is CCCC(C)COc1ccccc1C#N.
What is the InChIKey of 2-(2-methylpentoxy)benzonitrile?
The InChIKey is JAJIWYQGSUUGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-6-11(2)10-15-13-8-5-4-7-12(13)9-14/h4-5,7-8,11H,3,6,10H2,1-2H3.
What are the key properties of 2-(2-methylpentoxy)benzonitrile?
2-(2-methylpentoxy)benzonitrile has a molecular weight of 203.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentoxy)benzonitrile is sourced from PubChem (CID 62265352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).