1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile

C16H21N — CID 65378669

IUPAC1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCCc1ccc(CC2(C#N)CCCCC2)cc1
InChIInChI=1S/C16H21N/c1-2-14-6-8-15(9-7-14)12-16(13-17)10-4-3-5-11-16/h6-9H,2-5,10-12H2,1H3
InChIKeySZAYOPJROLFGLG-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.27
Rot. Bonds3

About 1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile

1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile (PubChem CID 65378669) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile
PubChem CID65378669
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCCc1ccc(CC2(C#N)CCCCC2)cc1
InChIInChI=1S/C16H21N/c1-2-14-6-8-15(9-7-14)12-16(13-17)10-4-3-5-11-16/h6-9H,2-5,10-12H2,1H3
InChIKeySZAYOPJROLFGLG-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile (CID 65378669) is 1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile is CCc1ccc(CC2(C#N)CCCCC2)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is SZAYOPJROLFGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-2-14-6-8-15(9-7-14)12-16(13-17)10-4-3-5-11-16/h6-9H,2-5,10-12H2,1H3.
What are the key properties of 1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile?
1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 227.35 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 65378669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).