3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile

C16H21N — CID 65003905

IUPAC3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(c2ccc(C)cc2)C1
InChIInChI=1S/C16H21N/c1-4-15(5-2)10-16(11-15,12-17)14-8-6-13(3)7-9-14/h6-9H,4-5,10-11H2,1-3H3
InChIKeyDKHXCTYTKIDXQJ-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.36
Rot. Bonds3

About 3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile

3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile (PubChem CID 65003905) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile
PubChem CID65003905
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(c2ccc(C)cc2)C1
InChIInChI=1S/C16H21N/c1-4-15(5-2)10-16(11-15,12-17)14-8-6-13(3)7-9-14/h6-9H,4-5,10-11H2,1-3H3
InChIKeyDKHXCTYTKIDXQJ-UHFFFAOYSA-N
XLogP4.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile (CID 65003905) is 3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile is CCC1(CC)CC(C#N)(c2ccc(C)cc2)C1.
What is the InChIKey of 3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile?
The InChIKey is DKHXCTYTKIDXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-4-15(5-2)10-16(11-15,12-17)14-8-6-13(3)7-9-14/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile?
3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile has a molecular weight of 227.35 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 65003905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).