3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile

C16H22N2O — CID 107398684

IUPAC3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile
SMILESCCN(CCOc1cccc(C#N)c1)CC1CCC1
InChIInChI=1S/C16H22N2O/c1-2-18(13-14-5-3-6-14)9-10-19-16-8-4-7-15(11-16)12-17/h4,7-8,11,14H,2-3,5-6,9-10,13H2,1H3
InChIKeyXORKLDYFIMXEAX-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.06
Rot. Bonds7

About 3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile

3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile (PubChem CID 107398684) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile
PubChem CID107398684
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile
SMILESCCN(CCOc1cccc(C#N)c1)CC1CCC1
InChIInChI=1S/C16H22N2O/c1-2-18(13-14-5-3-6-14)9-10-19-16-8-4-7-15(11-16)12-17/h4,7-8,11,14H,2-3,5-6,9-10,13H2,1H3
InChIKeyXORKLDYFIMXEAX-UHFFFAOYSA-N
XLogP3.06
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
CID 63955781
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-[2-[cyclopropyl(methyl)amino]ethoxy]benzonitrile
CID 43288952
4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
CID 63956799
3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile
CID 60969988
3-[2-(cyclohexylmethoxy)ethoxy]benzonitrile
CID 62381700
3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile
CID 43288713
3-[2-[methyl-(2-methyloxolan-3-yl)amino]ethoxy]benzonitrile
CID 82738529
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile
CID 102676503
3-[2-[ethyl(1-methoxypropan-2-yl)amino]ethoxy]benzonitrile
CID 54949431
3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile
CID 97061253

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile (CID 107398684) is 3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile is CCN(CCOc1cccc(C#N)c1)CC1CCC1.
What is the InChIKey of 3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile?
The InChIKey is XORKLDYFIMXEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-18(13-14-5-3-6-14)9-10-19-16-8-4-7-15(11-16)12-17/h4,7-8,11,14H,2-3,5-6,9-10,13H2,1H3.
What are the key properties of 3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile?
3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile is sourced from PubChem (CID 107398684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).