2-butyl-5-tert-butylbenzonitrile

C15H21N — CID 15357545

IUPAC2-butyl-5-tert-butylbenzonitrile
SMILESCCCCc1ccc(C(C)(C)C)cc1C#N
InChIInChI=1S/C15H21N/c1-5-6-7-12-8-9-14(15(2,3)4)10-13(12)11-16/h8-10H,5-7H2,1-4H3
InChIKeyOOSLVJLCRMBGAZ-UHFFFAOYSA-N
MW215.34 g/mol
LogP4.20
Rot. Bonds3

About 2-butyl-5-tert-butylbenzonitrile

2-butyl-5-tert-butylbenzonitrile (PubChem CID 15357545) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is 2-butyl-5-tert-butylbenzonitrile.

Molecular Properties

Compound Name2-butyl-5-tert-butylbenzonitrile
PubChem CID15357545
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name2-butyl-5-tert-butylbenzonitrile
SMILESCCCCc1ccc(C(C)(C)C)cc1C#N
InChIInChI=1S/C15H21N/c1-5-6-7-12-8-9-14(15(2,3)4)10-13(12)11-16/h8-10H,5-7H2,1-4H3
InChIKeyOOSLVJLCRMBGAZ-UHFFFAOYSA-N
XLogP4.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-tert-butylbenzonitrile?
The IUPAC name of 2-butyl-5-tert-butylbenzonitrile (CID 15357545) is 2-butyl-5-tert-butylbenzonitrile.
What is the SMILES notation for 2-butyl-5-tert-butylbenzonitrile?
The canonical SMILES for 2-butyl-5-tert-butylbenzonitrile is CCCCc1ccc(C(C)(C)C)cc1C#N.
What is the InChIKey of 2-butyl-5-tert-butylbenzonitrile?
The InChIKey is OOSLVJLCRMBGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N/c1-5-6-7-12-8-9-14(15(2,3)4)10-13(12)11-16/h8-10H,5-7H2,1-4H3.
What are the key properties of 2-butyl-5-tert-butylbenzonitrile?
2-butyl-5-tert-butylbenzonitrile has a molecular weight of 215.34 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-tert-butylbenzonitrile is sourced from PubChem (CID 15357545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).