2-butylselanyl-2-phenylpropanenitrile

C13H17NSe — CID 134988014

IUPAC2-butylselanyl-2-phenylpropanenitrile
SMILESCCCC[Se]C(C)(C#N)c1ccccc1
InChIInChI=1S/C13H17NSe/c1-3-4-10-15-13(2,11-14)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3
InChIKeyCXTVTRHIGPEZHN-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.35
Rot. Bonds5

About 2-butylselanyl-2-phenylpropanenitrile

2-butylselanyl-2-phenylpropanenitrile (PubChem CID 134988014) has the molecular formula C13H17NSe and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-butylselanyl-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-butylselanyl-2-phenylpropanenitrile
PubChem CID134988014
Molecular FormulaC13H17NSe
Molecular Weight266.25 g/mol
Exact Mass267.05
IUPAC Name2-butylselanyl-2-phenylpropanenitrile
SMILESCCCC[Se]C(C)(C#N)c1ccccc1
InChIInChI=1S/C13H17NSe/c1-3-4-10-15-13(2,11-14)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3
InChIKeyCXTVTRHIGPEZHN-UHFFFAOYSA-N
XLogP3.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-phenyloctanenitrile
CID 161194132
tert-butylbenzene;hexane
CID 175254424
2,2-diphenyloctadecanenitrile
CID 154150395
2-phenyl-2-propylpentanenitrile
CID 12754193
2-(dimethylamino)-2-phenylhexanenitrile
CID 44719412
(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
2-butyl-2-phenylhex-5-enenitrile
CID 68827798
2-(ethylamino)-4-pentoxy-2-phenylbutanenitrile
CID 116692941
Se-methyl 2-cyano-2-phenylpropaneselenoate
CID 15778728
6,6-dimethyl-2,2-diphenylheptanenitrile
CID 122487139
[(3S)-2,2,3-trimethylheptan-3-yl]benzene
CID 158389582
5-butylhexadecan-5-ylbenzene
CID 173084700

Frequently Asked Questions

What is the IUPAC name of 2-butylselanyl-2-phenylpropanenitrile?
The IUPAC name of 2-butylselanyl-2-phenylpropanenitrile (CID 134988014) is 2-butylselanyl-2-phenylpropanenitrile.
What is the SMILES notation for 2-butylselanyl-2-phenylpropanenitrile?
The canonical SMILES for 2-butylselanyl-2-phenylpropanenitrile is CCCC[Se]C(C)(C#N)c1ccccc1.
What is the InChIKey of 2-butylselanyl-2-phenylpropanenitrile?
The InChIKey is CXTVTRHIGPEZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NSe/c1-3-4-10-15-13(2,11-14)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 2-butylselanyl-2-phenylpropanenitrile?
2-butylselanyl-2-phenylpropanenitrile has a molecular weight of 266.25 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylselanyl-2-phenylpropanenitrile is sourced from PubChem (CID 134988014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).