3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile

C15H20N2 — CID 79687926

IUPAC3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
SMILESCCC1(CC)CN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C15H20N2/c1-3-15(4-2)11-17(12-15)10-14-7-5-6-13(8-14)9-16/h5-8H,3-4,10-12H2,1-2H3
InChIKeyGOLIRBRDSQKKGX-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.18
Rot. Bonds4

About 3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile

3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile (PubChem CID 79687926) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
PubChem CID79687926
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
SMILESCCC1(CC)CN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C15H20N2/c1-3-15(4-2)11-17(12-15)10-14-7-5-6-13(8-14)9-16/h5-8H,3-4,10-12H2,1-2H3
InChIKeyGOLIRBRDSQKKGX-UHFFFAOYSA-N
XLogP3.18
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 63160566
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3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 99930194
3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile
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3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 77086540
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655
3-propylbenzonitrile
CID 18415311
3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile
CID 24699758

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile (CID 79687926) is 3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile is CCC1(CC)CN(Cc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile?
The InChIKey is GOLIRBRDSQKKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-3-15(4-2)11-17(12-15)10-14-7-5-6-13(8-14)9-16/h5-8H,3-4,10-12H2,1-2H3.
What are the key properties of 3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile?
3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 79687926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).