2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate

C15H18N2O — CID 126633725

IUPAC2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate
SMILESCCC(C)(OC#N)c1cccc(C(C)(C)C#N)c1
InChIInChI=1S/C15H18N2O/c1-5-15(4,18-11-17)13-8-6-7-12(9-13)14(2,3)10-16/h6-9H,5H2,1-4H3
InChIKeySTGUKZKYYYFOQG-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.61
Rot. Bonds4

About 2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate

2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate (PubChem CID 126633725) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate.

Molecular Properties

Compound Name2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate
PubChem CID126633725
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate
SMILESCCC(C)(OC#N)c1cccc(C(C)(C)C#N)c1
InChIInChI=1S/C15H18N2O/c1-5-15(4,18-11-17)13-8-6-7-12(9-13)14(2,3)10-16/h6-9H,5H2,1-4H3
InChIKeySTGUKZKYYYFOQG-UHFFFAOYSA-N
XLogP3.61
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate
CID 22146451
2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile
CID 84789229
[3-(2-cyanopropan-2-yl)phenoxy]boronic acid
CID 142760062
2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile
CID 66875329
2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile
CID 116996664
2-[3-(2-ethenoxybutan-2-yl)phenyl]butan-2-ol
CID 68519001
2-(3,4-difluorophenyl)-2-methylpropanenitrile
CID 55264652
2-methyl-2-[3-(2-trimethylsilylethynyl)phenyl]propanenitrile
CID 67187299
2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile
CID 168794824
2-(3-fluoro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82075819
N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide
CID 143539235
2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile
CID 116992180

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate?
The IUPAC name of 2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate (CID 126633725) is 2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate.
What is the SMILES notation for 2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate?
The canonical SMILES for 2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate is CCC(C)(OC#N)c1cccc(C(C)(C)C#N)c1.
What is the InChIKey of 2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate?
The InChIKey is STGUKZKYYYFOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-5-15(4,18-11-17)13-8-6-7-12(9-13)14(2,3)10-16/h6-9H,5H2,1-4H3.
What are the key properties of 2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate?
2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate has a molecular weight of 242.32 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate is sourced from PubChem (CID 126633725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).